<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-05T14:42:56.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <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="1.05620869"
                        xFract="0.06706666"
                        y3="0.6308402"
                        yFract="0.0703259"
                        z3="5.40328969"
                        zFract="0.25066162"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35891313"
                        xFract="0.0700089"
                        y3="2.84550993"
                        yFract="0.3172167"
                        z3="5.52570627"
                        zFract="0.2489758"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.647248"
                        xFract="0.31831785"
                        y3="0.61662138"
                        yFract="0.06874079"
                        z3="5.51893476"
                        zFract="0.24866151"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9278131"
                        xFract="0.31826356"
                        y3="2.84671383"
                        yFract="0.31735091"
                        z3="5.67623488"
                        zFract="0.24865856"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20202622"
                        xFract="0.14296471"
                        y3="1.25862998"
                        yFract="0.14031174"
                        z3="7.58463352"
                        zFract="0.34915634"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52053617"
                        xFract="0.14274023"
                        y3="3.55783884"
                        yFract="0.39662694"
                        z3="7.74601093"
                        zFract="0.34912071"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82098063"
                        xFract="0.39513756"
                        y3="1.27640658"
                        yFract="0.14229347"
                        z3="7.73386776"
                        zFract="0.34860596"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10176204"
                        xFract="0.39186269"
                        y3="3.56487151"
                        yFract="0.39741094"
                        z3="7.81044231"
                        zFract="0.34469872"/>
                  <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="3.61420049"
                        xFract="0.0670334"
                        y3="5.08420564"
                        yFract="0.56678591"
                        z3="5.71727305"
                        zFract="0.25064708"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.9234918"
                        xFract="0.06833174"
                        y3="7.33994454"
                        yFract="0.81825509"
                        z3="5.81351118"
                        zFract="0.24763936"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22269714"
                        xFract="0.31857835"
                        y3="5.09508529"
                        yFract="0.56799877"
                        z3="5.81345732"
                        zFract="0.24763711"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51156328"
                        xFract="0.31852621"
                        y3="7.33958887"
                        yFract="0.81821544"
                        z3="5.97234856"
                        zFract="0.24766116"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.82276674"
                        xFract="0.14508676"
                        y3="5.78241118"
                        yFract="0.64462168"
                        z3="7.85134955"
                        zFract="0.3466145"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08934104"
                        xFract="0.14495324"
                        y3="7.98957623"
                        yFract="0.89067586"
                        z3="8.00848844"
                        zFract="0.34668261"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.36738573"
                        xFract="0.39112241"
                        y3="5.78130829"
                        yFract="0.64449873"
                        z3="8.00824331"
                        zFract="0.34667129"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.64766672"
                        xFract="0.39188026"
                        y3="7.99628121"
                        yFract="0.89142333"
                        z3="8.12453838"
                        zFract="0.34476104"/>
                  <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="6.22694903"
                        xFract="0.56812875"
                        y3="0.60860235"
                        yFract="0.06784683"
                        z3="5.73979937"
                        zFract="0.25164482"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52246692"
                        xFract="0.56906221"
                        y3="2.8469362"
                        yFract="0.3173757"
                        z3="5.83458061"
                        zFract="0.24863722"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.8133059"
                        xFract="0.81769663"
                        y3="0.61654559"
                        yFract="0.06873234"
                        z3="5.83485788"
                        zFract="0.24865056"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09144925"
                        xFract="0.81748078"
                        y3="2.84533178"
                        yFract="0.31719684"
                        z3="5.99800514"
                        zFract="0.24893247"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.3839026"
                        xFract="0.64284879"
                        y3="1.27699045"
                        yFract="0.14235856"
                        z3="7.89088561"
                        zFract="0.34861297"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.67105351"
                        xFract="0.64065392"
                        y3="3.5570944"
                        yFract="0.39654395"
                        z3="8.06074974"
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                  <atom elementType="Cu"
                        id="a47"
                        x3="10.00129382"
                        xFract="0.89689869"
                        y3="1.25824417"
                        yFract="0.14026873"
                        z3="8.060803"
                        zFract="0.3491033"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27426183"
                        xFract="0.89386247"
                        y3="3.52881052"
                        yFract="0.39339087"
                        z3="8.10588527"
                        zFract="0.34376365"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
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                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
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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"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
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                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
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                        id="a57"
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                        xFract="0.57063555"
                        y3="5.08432208"
                        yFract="0.56679889"
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                        id="a59"
                        x3="11.39332899"
                        xFract="0.8175583"
                        y3="5.11015359"
                        yFract="0.56967858"
                        z3="6.15937264"
                        zFract="0.24900179"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67389419"
                        xFract="0.81767017"
                        y3="7.337254"
                        yFract="0.81795515"
                        z3="6.3094944"
                        zFract="0.24866538"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.93998934"
                        xFract="0.64079017"
                        y3="5.76351223"
                        yFract="0.64251483"
                        z3="8.21865187"
                        zFract="0.34919841"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.2591658"
                        xFract="0.64262189"
                        y3="8.0268534"
                        yFract="0.89483151"
                        z3="8.36665037"
                        zFract="0.34858995"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.58844774"
                        xFract="0.89684277"
                        y3="5.76278097"
                        yFract="0.64243331"
                        z3="8.38006212"
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                  <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 3 3</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>
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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>
                  </crystal>
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                           x3="2.61043"
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                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.63084"
                           yFract="0.07032588"
                           z3="5.40329"
                           zFract="0.25066163"/>
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                           id="a10"
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                           y3="2.84551"
                           yFract="0.31721671"
                           z3="5.52571"
                           zFract="0.24897598"/>
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                           id="a11"
                           x3="3.64725"
                           xFract="0.31831812"
                           y3="0.61662"
                           yFract="0.06874064"
                           z3="5.51893"
                           zFract="0.24866128"/>
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                           y3="2.84671"
                           yFract="0.31735048"
                           z3="5.67623"
                           zFract="0.24865835"/>
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                           id="a13"
                           x3="2.20203"
                           xFract="0.14296507"
                           y3="1.25863"
                           yFract="0.14031174"
                           z3="7.58463"
                           zFract="0.34915616"/>
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                           id="a14"
                           x3="3.52054"
                           xFract="0.14274054"
                           y3="3.55784"
                           yFract="0.39662707"
                           z3="7.74601"
                           zFract="0.34912065"/>
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                           id="a15"
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                           xFract="0.39513731"
                           y3="1.27641"
                           yFract="0.14229385"
                           z3="7.73387"
                           zFract="0.34860606"/>
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                           x3="6.10176"
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                           y3="3.56487"
                           yFract="0.39741077"
                           z3="7.81044"
                           zFract="0.34469862"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
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                           xFract="0.49343285"
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                           yFract="0.99343384"
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                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05622"
                           xFract="0.06710941"
                           y3="0.63009"
                           yFract="0.07024227"
                           z3="5.40358"
                           zFract="0.25067653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35941"
                           xFract="0.07003527"
                           y3="2.8459"
                           yFract="0.31726018"
                           z3="5.52601"
                           zFract="0.24898804"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64701"
                           xFract="0.31829992"
                           y3="0.61653"
                           yFract="0.0687306"
                           z3="5.51909"
                           zFract="0.24866967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92846"
                           xFract="0.31831464"
                           y3="2.84692"
                           yFract="0.31737389"
                           z3="5.67639"
                           zFract="0.24866366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20378"
                           xFract="0.14298486"
                           y3="1.26132"
                           yFract="0.14061162"
                           z3="7.58343"
                           zFract="0.34909004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52301"
                           xFract="0.1428488"
                           y3="3.56019"
                           yFract="0.39688905"
                           z3="7.75066"
                           zFract="0.34932885"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82072"
                           xFract="0.39514494"
                           y3="1.27582"
                           yFract="0.14222808"
                           z3="7.73408"
                           zFract="0.3486177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10075"
                           xFract="0.39165111"
                           y3="3.56692"
                           yFract="0.39763931"
                           z3="7.81977"
                           zFract="0.34513802"/>
                     <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="3.61468"
                           xFract="0.06704341"
                           y3="5.08486"
                           yFract="0.56685886"
                           z3="5.71713"
                           zFract="0.25063786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92338"
                           xFract="0.0683645"
                           y3="7.33916"
                           yFract="0.81816763"
                           z3="5.81356"
                           zFract="0.24764329"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22286"
                           xFract="0.31857773"
                           y3="5.09538"
                           yFract="0.56803162"
                           z3="5.81031"
                           zFract="0.24748775"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51176"
                           xFract="0.31858792"
                           y3="7.33882"
                           yFract="0.81812973"
                           z3="5.97223"
                           zFract="0.24765629"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82318"
                           xFract="0.14530336"
                           y3="5.77923"
                           yFract="0.64426704"
                           z3="7.86342"
                           zFract="0.34718774"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08823"
                           xFract="0.14517271"
                           y3="7.98369"
                           yFract="0.89001967"
                           z3="8.01209"
                           zFract="0.34686546"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36566"
                           xFract="0.391086"
                           y3="5.77896"
                           yFract="0.64423694"
                           z3="8.01999"
                           zFract="0.34723404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64899"
                           xFract="0.39196604"
                           y3="7.99704"
                           yFract="0.89150792"
                           z3="8.12402"
                           zFract="0.34473151"/>
                     <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="6.22697"
                           xFract="0.56812869"
                           y3="0.60864"
                           yFract="0.06785103"
                           z3="5.74005"
                           zFract="0.25165651"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52182"
                           xFract="0.56899113"
                           y3="2.84709"
                           yFract="0.31739285"
                           z3="5.83459"
                           zFract="0.24863927"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81349"
                           xFract="0.81771696"
                           y3="0.6165"
                           yFract="0.06872726"
                           z3="5.83504"
                           zFract="0.24865869"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09093"
                           xFract="0.81740681"
                           y3="2.84576"
                           yFract="0.31724458"
                           z3="5.99833"
                           zFract="0.24894857"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38411"
                           xFract="0.64290496"
                           y3="1.27634"
                           yFract="0.14228605"
                           z3="7.89111"
                           zFract="0.34862404"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66789"
                           xFract="0.64019843"
                           y3="3.55979"
                           yFract="0.39684445"
                           z3="8.06534"
                           zFract="0.34932094"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00037"
                           xFract="0.89676186"
                           y3="1.2591"
                           yFract="0.14036414"
                           z3="8.06101"
                           zFract="0.3491143"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27432"
                           xFract="0.89387423"
                           y3="3.5287"
                           yFract="0.39337855"
                           z3="8.1058"
                           zFract="0.34375965"/>
                     <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="8.8237"
                           xFract="0.57055979"
                           y3="5.08506"
                           yFract="0.56688115"
                           z3="6.03608"
                           zFract="0.2506452"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10222"
                           xFract="0.56906405"
                           y3="7.33755"
                           yFract="0.81798815"
                           z3="6.15251"
                           zFract="0.24868373"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39327"
                           xFract="0.81756612"
                           y3="5.10991"
                           yFract="0.56965143"
                           z3="6.15981"
                           zFract="0.24902299"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6742"
                           xFract="0.81770329"
                           y3="7.33719"
                           yFract="0.81794801"
                           z3="6.31007"
                           zFract="0.24869174"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94104"
                           xFract="0.6408702"
                           y3="5.7639"
                           yFract="0.64255806"
                           z3="8.21865"
                           zFract="0.34919464"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25912"
                           xFract="0.64261376"
                           y3="8.02692"
                           yFract="0.89483893"
                           z3="8.36701"
                           zFract="0.34860693"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58756"
                           xFract="0.89673813"
                           y3="5.76312"
                           yFract="0.6424711"
                           z3="8.37994"
                           zFract="0.34916414"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88132"
                           xFract="0.89775454"
                           y3="7.9969"
                           yFract="0.89149231"
                           z3="8.44361"
                           zFract="0.34470233"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38603"
                           xFract="0.21835807"
                           y3="1.96198"
                           yFract="0.21872102"
                           z3="9.74913"
                           zFract="0.44662033"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.56976"
                           xFract="0.71944813"
                           y3="1.96185"
                           yFract="0.21870652"
                           z3="10.06848"
                           zFract="0.44672006"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.14174"
                           xFract="0.71891704"
                           y3="6.44853"
                           yFract="0.71888043"
                           z3="10.38189"
                           zFract="0.44658248"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.0683"
                           xFract="0.22090312"
                           y3="6.58525"
                           yFract="0.73412194"
                           z3="9.29524"
                           zFract="0.40975851"/>
                     <atom elementType="H"
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                           x3="7.36967"
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                  <formula concise="H3Br3Cu64">
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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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                           z3="7.76461"
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                           z3="7.73472"
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                           z3="1.74864"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05628"
                           xFract="0.0674906"
                           y3="0.62333"
                           yFract="0.06948866"
                           z3="5.4062"
                           zFract="0.25081118"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36385"
                           xFract="0.07026732"
                           y3="2.84945"
                           yFract="0.31765594"
                           z3="5.52877"
                           zFract="0.24909943"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64488"
                           xFract="0.31814011"
                           y3="0.6157"
                           yFract="0.06863807"
                           z3="5.52053"
                           zFract="0.2487451"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93431"
                           xFract="0.31877851"
                           y3="2.84875"
                           yFract="0.3175779"
                           z3="5.67776"
                           zFract="0.24870832"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21955"
                           xFract="0.14316263"
                           y3="1.28557"
                           yFract="0.14331501"
                           z3="7.5726"
                           zFract="0.34849341"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54529"
                           xFract="0.14382634"
                           y3="3.58137"
                           yFract="0.39925019"
                           z3="7.79252"
                           zFract="0.35120287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81837"
                           xFract="0.39520876"
                           y3="1.27058"
                           yFract="0.14164392"
                           z3="7.73601"
                           zFract="0.34872423"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09167"
                           xFract="0.38974995"
                           y3="3.58535"
                           yFract="0.39969388"
                           z3="7.90375"
                           zFract="0.34909306"/>
                     <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="3.61896"
                           xFract="0.06713006"
                           y3="5.09075"
                           yFract="0.56751547"
                           z3="5.71585"
                           zFract="0.25055532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92235"
                           xFract="0.06865532"
                           y3="7.33213"
                           yFract="0.81738393"
                           z3="5.81401"
                           zFract="0.24767922"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22432"
                           xFract="0.31857392"
                           y3="5.09799"
                           yFract="0.56832259"
                           z3="5.7820"
                           zFract="0.24614438"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51351"
                           xFract="0.31914136"
                           y3="7.3319"
                           yFract="0.81735829"
                           z3="5.97116"
                           zFract="0.24761234"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.147251"
                           y3="5.75065"
                           yFract="0.64108095"
                           z3="7.97208"
                           zFract="0.35234798"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0782"
                           xFract="0.14714743"
                           y3="7.93067"
                           yFract="0.88410901"
                           z3="8.04452"
                           zFract="0.34851201"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35008"
                           xFract="0.39075445"
                           y3="5.75781"
                           yFract="0.64187915"
                           z3="8.12574"
                           zFract="0.35230039"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66089"
                           xFract="0.39273873"
                           y3="8.00384"
                           yFract="0.89226598"
                           z3="8.11935"
                           zFract="0.34446563"/>
                     <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="6.22712"
                           xFract="0.56812653"
                           y3="0.60894"
                           yFract="0.06788447"
                           z3="5.74232"
                           zFract="0.25176261"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5160"
                           xFract="0.56834914"
                           y3="2.84852"
                           yFract="0.31755226"
                           z3="5.83465"
                           zFract="0.24865651"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81518"
                           xFract="0.81790364"
                           y3="0.61608"
                           yFract="0.06868044"
                           z3="5.83664"
                           zFract="0.24872996"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0863"
                           xFract="0.81674712"
                           y3="2.84958"
                           yFract="0.31767043"
                           z3="6.00127"
                           zFract="0.24909417"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38601"
                           xFract="0.6434157"
                           y3="1.27045"
                           yFract="0.14162943"
                           z3="7.89311"
                           zFract="0.34872269"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.63944"
                           xFract="0.63610058"
                           y3="3.58406"
                           yFract="0.39955007"
                           z3="8.10668"
                           zFract="0.35131166"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99202"
                           xFract="0.89552546"
                           y3="1.26683"
                           yFract="0.14122588"
                           z3="8.06284"
                           zFract="0.34921176"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27482"
                           xFract="0.89398031"
                           y3="3.52766"
                           yFract="0.39326261"
                           z3="8.10507"
                           zFract="0.34372552"/>
                     <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="8.82046"
                           xFract="0.5698762"
                           y3="5.09173"
                           yFract="0.56762472"
                           z3="6.03254"
                           zFract="0.2504765"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09878"
                           xFract="0.56878817"
                           y3="7.33653"
                           yFract="0.81787444"
                           z3="6.1576"
                           zFract="0.24893535"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39273"
                           xFract="0.81763498"
                           y3="5.10773"
                           yFract="0.5694084"
                           z3="6.16377"
                           zFract="0.2492149"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67691"
                           xFract="0.81799912"
                           y3="7.33658"
                           yFract="0.81788001"
                           z3="6.31525"
                           zFract="0.24892918"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9505"
                           xFract="0.6415914"
                           y3="5.76738"
                           yFract="0.64294601"
                           z3="8.21864"
                           zFract="0.34916106"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25874"
                           xFract="0.64254427"
                           y3="8.02751"
                           yFract="0.89490471"
                           z3="8.37028"
                           zFract="0.34876122"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57958"
                           xFract="0.89579682"
                           y3="5.76618"
                           yFract="0.64281223"
                           z3="8.3788"
                           zFract="0.3491283"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87319"
                           xFract="0.89653163"
                           y3="8.00477"
                           yFract="0.89236966"
                           z3="8.44014"
                           zFract="0.34454904"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.36567"
                           xFract="0.21880336"
                           y3="1.91852"
                           yFract="0.21387611"
                           z3="9.75105"
                           zFract="0.44684219"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.58756"
                           xFract="0.72357325"
                           y3="1.91855"
                           yFract="0.21387945"
                           z3="10.07372"
                           zFract="0.44698807"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.14212"
                           xFract="0.71899486"
                           y3="6.44779"
                           yFract="0.71879794"
                           z3="10.37715"
                           zFract="0.44635913"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.0765"
                           xFract="0.21972719"
                           y3="6.6207"
                           yFract="0.7380739"
                           z3="9.17819"
                           zFract="0.40415679"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.39026"
                           xFract="0.4694877"
                           y3="4.40993"
                           yFract="0.49161784"
                           z3="9.16131"
                           zFract="0.40326226"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.76527"
                           xFract="0.21555491"
                           y3="4.41334"
                           yFract="0.49199798"
                           z3="9.14065"
                           zFract="0.4098569"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.6">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.05636"
                           xFract="0.06799923"
                           y3="0.61431"
                           yFract="0.06848312"
                           z3="5.40969"
                           zFract="0.25099056"/>
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                           xFract="0.07057788"
                           y3="2.85418"
                           yFract="0.31818324"
                           z3="5.53244"
                           zFract="0.24924746"/>
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                           x3="3.64204"
                           xFract="0.31792778"
                           y3="0.61458"
                           yFract="0.06851322"
                           z3="5.52244"
                           zFract="0.24884522"/>
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                           xFract="0.31939741"
                           y3="2.8512"
                           yFract="0.31785103"
                           z3="5.67958"
                           zFract="0.24876751"/>
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                           y3="1.31791"
                           yFract="0.14692026"
                           z3="7.55815"
                           zFract="0.3476974"/>
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                           xFract="0.14512907"
                           y3="3.60961"
                           yFract="0.40239838"
                           z3="7.84833"
                           zFract="0.35370142"/>
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                           x3="4.81523"
                           xFract="0.39529395"
                           y3="1.26358"
                           yFract="0.14086357"
                           z3="7.73857"
                           zFract="0.34886568"/>
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                           xFract="0.38721495"
                           y3="3.60992"
                           yFract="0.40243293"
                           z3="8.01573"
                           zFract="0.35436678"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.09861"
                           yFract="0.5683917"
                           z3="5.71414"
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                           y3="7.32276"
                           yFract="0.81633936"
                           z3="5.8146"
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                           y3="5.10149"
                           yFract="0.56871277"
                           z3="5.74425"
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                           xFract="0.31987914"
                           y3="7.32267"
                           yFract="0.81632933"
                           z3="5.96974"
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                           xFract="0.14984924"
                           y3="5.71253"
                           yFract="0.63683134"
                           z3="8.11696"
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                           y3="7.85998"
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                           z3="8.08776"
                           zFract="0.35070743"/>
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                           y3="5.72961"
                           yFract="0.63873542"
                           z3="8.26674"
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                           y3="8.01291"
                           yFract="0.8932771"
                           z3="8.11313"
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                           xFract="0.66843382"
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05631"
                           xFract="0.06768064"
                           y3="0.61996"
                           yFract="0.06911298"
                           z3="5.40751"
                           zFract="0.25087848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36607"
                           xFract="0.07038363"
                           y3="2.85122"
                           yFract="0.31785326"
                           z3="5.53014"
                           zFract="0.24915466"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64382"
                           xFract="0.31806097"
                           y3="0.61528"
                           yFract="0.06859125"
                           z3="5.52124"
                           zFract="0.24878233"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93723"
                           xFract="0.31900968"
                           y3="2.84967"
                           yFract="0.31768046"
                           z3="5.67844"
                           zFract="0.24873042"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2274"
                           xFract="0.14325119"
                           y3="1.29764"
                           yFract="0.14466057"
                           z3="7.5672"
                           zFract="0.34819599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55638"
                           xFract="0.14431305"
                           y3="3.59191"
                           yFract="0.40042518"
                           z3="7.81335"
                           zFract="0.35213539"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81719"
                           xFract="0.39524019"
                           y3="1.26796"
                           yFract="0.14135185"
                           z3="7.73696"
                           zFract="0.3487768"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08715"
                           xFract="0.38880381"
                           y3="3.59452"
                           yFract="0.40071615"
                           z3="7.94555"
                           zFract="0.35106164"/>
                     <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="3.62109"
                           xFract="0.06717269"
                           y3="5.09369"
                           yFract="0.56784322"
                           z3="5.71521"
                           zFract="0.25051409"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92184"
                           xFract="0.06880038"
                           y3="7.32863"
                           yFract="0.81699375"
                           z3="5.81423"
                           zFract="0.24769691"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22504"
                           xFract="0.31857077"
                           y3="5.0993"
                           yFract="0.56846863"
                           z3="5.76791"
                           zFract="0.24547577"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51438"
                           xFract="0.31941649"
                           y3="7.32846"
                           yFract="0.8169748"
                           z3="5.97063"
                           zFract="0.24759059"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82877"
                           xFract="0.148221"
                           y3="5.73642"
                           yFract="0.6394946"
                           z3="8.02616"
                           zFract="0.35491623"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0732"
                           xFract="0.14812957"
                           y3="7.90428"
                           yFract="0.88116706"
                           z3="8.06066"
                           zFract="0.34933151"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.34234"
                           xFract="0.39059045"
                           y3="5.74729"
                           yFract="0.64070638"
                           z3="8.17838"
                           zFract="0.35482225"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66681"
                           xFract="0.39312329"
                           y3="8.00722"
                           yFract="0.89264278"
                           z3="8.11703"
                           zFract="0.34433352"/>
                     <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="0.56812593"
                           y3="0.60909"
                           yFract="0.06790119"
                           z3="5.74345"
                           zFract="0.25181541"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51311"
                           xFract="0.56803035"
                           y3="2.84923"
                           yFract="0.31763141"
                           z3="5.83469"
                           zFract="0.24866555"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81602"
                           xFract="0.8179965"
                           y3="0.61587"
                           yFract="0.06865703"
                           z3="5.83744"
                           zFract="0.2487656"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0840"
                           xFract="0.81641928"
                           y3="2.85148"
                           yFract="0.31788224"
                           z3="6.00273"
                           zFract="0.24916647"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38695"
                           xFract="0.64366927"
                           y3="1.26752"
                           yFract="0.1413028"
                           z3="7.89411"
                           zFract="0.34877202"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.62527"
                           xFract="0.63406003"
                           y3="3.59614"
                           yFract="0.40089674"
                           z3="8.12726"
                           zFract="0.35230271"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98787"
                           xFract="0.89491106"
                           y3="1.27067"
                           yFract="0.14165396"
                           z3="8.06375"
                           zFract="0.34926023"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27507"
                           xFract="0.8940328"
                           y3="3.52715"
                           yFract="0.39320576"
                           z3="8.10471"
                           zFract="0.34370868"/>
                     <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="8.81884"
                           xFract="0.56953524"
                           y3="5.09505"
                           yFract="0.56799484"
                           z3="6.03078"
                           zFract="0.25039264"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09707"
                           xFract="0.56865119"
                           y3="7.33602"
                           yFract="0.81781758"
                           z3="6.16013"
                           zFract="0.24906043"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39246"
                           xFract="0.81766886"
                           y3="5.10665"
                           yFract="0.569288"
                           z3="6.16575"
                           zFract="0.24931084"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67827"
                           xFract="0.81814724"
                           y3="7.33628"
                           yFract="0.81784657"
                           z3="6.31783"
                           zFract="0.2490474"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95521"
                           xFract="0.64195062"
                           y3="5.76911"
                           yFract="0.64313887"
                           z3="8.21863"
                           zFract="0.34914411"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25856"
                           xFract="0.64251021"
                           y3="8.02781"
                           yFract="0.89493815"
                           z3="8.3719"
                           zFract="0.34883762"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57561"
                           xFract="0.8953281"
                           y3="5.76771"
                           yFract="0.6429828"
                           z3="8.37824"
                           zFract="0.3491108"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86914"
                           xFract="0.89592301"
                           y3="8.00868"
                           yFract="0.89280554"
                           z3="8.43841"
                           zFract="0.34447263"/>
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                           id="a65"
                           x3="3.35554"
                           xFract="0.21902474"
                           y3="1.8969"
                           yFract="0.21146591"
                           z3="9.7520"
                           zFract="0.44695232"/>
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                           id="a66"
                           x3="8.59641"
                           xFract="0.72562543"
                           y3="1.8970"
                           yFract="0.21147706"
                           z3="10.07632"
                           zFract="0.44712112"/>
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                           id="a67"
                           x3="11.14231"
                           xFract="0.71903377"
                           y3="6.44742"
                           yFract="0.71875669"
                           z3="10.37478"
                           zFract="0.44624746"/>
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                           id="a68"
                           x3="6.08059"
                           xFract="0.21914298"
                           y3="6.63834"
                           yFract="0.7400404"
                           z3="9.11994"
                           zFract="0.40136906"/>
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                           x3="7.40051"
                           xFract="0.46976716"
                           y3="4.42274"
                           yFract="0.49304589"
                           z3="9.0955"
                           zFract="0.40010838"/>
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                           id="a70"
                           x3="4.76432"
                           xFract="0.21466621"
                           y3="4.42769"
                           yFract="0.49359772"
                           z3="9.06558"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" 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="a60 a62" 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 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.8">
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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"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.05631"
                           xFract="0.06771618"
                           y3="0.61932"
                           yFract="0.06904163"
                           z3="5.40775"
                           zFract="0.25089087"/>
                     <atom elementType="Cu"
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                           x3="2.36649"
                           xFract="0.07040535"
                           y3="2.85156"
                           yFract="0.31789116"
                           z3="5.5304"
                           zFract="0.24916514"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64361"
                           xFract="0.31804512"
                           y3="0.6152"
                           yFract="0.06858233"
                           z3="5.52138"
                           zFract="0.24878967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93778"
                           xFract="0.31905341"
                           y3="2.84984"
                           yFract="0.31769941"
                           z3="5.67857"
                           zFract="0.24873468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2289"
                           xFract="0.14326791"
                           y3="1.29995"
                           yFract="0.14491808"
                           z3="7.56618"
                           zFract="0.34813971"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55849"
                           xFract="0.14440484"
                           y3="3.59393"
                           yFract="0.40065037"
                           z3="7.81733"
                           zFract="0.35231358"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81697"
                           xFract="0.39524613"
                           y3="1.26747"
                           yFract="0.14129722"
                           z3="7.73715"
                           zFract="0.34878721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08628"
                           xFract="0.38862253"
                           y3="3.59627"
                           yFract="0.40091124"
                           z3="7.95353"
                           zFract="0.35143748"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62149"
                           xFract="0.06718026"
                           y3="5.09425"
                           yFract="0.56790565"
                           z3="5.71509"
                           zFract="0.25050634"/>
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                           id="a26"
                           x3="4.92174"
                           xFract="0.06882736"
                           y3="7.32797"
                           yFract="0.81692017"
                           z3="5.81427"
                           zFract="0.24770019"/>
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                           id="a27"
                           x3="6.22518"
                           xFract="0.31857042"
                           y3="5.09955"
                           yFract="0.5684965"
                           z3="5.76522"
                           zFract="0.24534812"/>
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                           id="a28"
                           x3="7.51454"
                           xFract="0.3194686"
                           y3="7.3278"
                           yFract="0.81690122"
                           z3="5.97053"
                           zFract="0.24758652"/>
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                           id="a29"
                           x3="4.82913"
                           xFract="0.14840629"
                           y3="5.73371"
                           yFract="0.63919249"
                           z3="8.03648"
                           zFract="0.3554063"/>
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                           x3="6.07225"
                           xFract="0.14831706"
                           y3="7.89925"
                           yFract="0.88060632"
                           z3="8.06374"
                           zFract="0.34948787"/>
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                           id="a31"
                           x3="7.34086"
                           xFract="0.390559"
                           y3="5.74528"
                           yFract="0.64048231"
                           z3="8.18842"
                           zFract="0.35530326"/>
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                           x3="8.66794"
                           xFract="0.39319643"
                           y3="8.00787"
                           yFract="0.89271525"
                           z3="8.11658"
                           zFract="0.34430795"/>
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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"
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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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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           yFract="0.49343384"
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                           xFract="0.16843459"
                           y3="1.51089"
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                           xFract="0.16843372"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.05558"
                           xFract="0.0678894"
                           y3="0.61493"
                           yFract="0.06855223"
                           z3="5.41399"
                           zFract="0.25119452"/>
                     <atom elementType="Cu"
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                           xFract="0.07055271"
                           y3="2.85432"
                           yFract="0.31819884"
                           z3="5.53207"
                           zFract="0.2492303"/>
                     <atom elementType="Cu"
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                           x3="3.6435"
                           xFract="0.31800672"
                           y3="0.6157"
                           yFract="0.06863807"
                           z3="5.51925"
                           zFract="0.24868873"/>
                     <atom elementType="Cu"
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                           xFract="0.31914647"
                           y3="2.85222"
                           yFract="0.31796474"
                           z3="5.68592"
                           zFract="0.24907053"/>
                     <atom elementType="Cu"
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                           xFract="0.14301244"
                           y3="1.2971"
                           yFract="0.14460037"
                           z3="7.56661"
                           zFract="0.34817709"/>
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                           xFract="0.14432099"
                           y3="3.59591"
                           yFract="0.4008711"
                           z3="7.82438"
                           zFract="0.3526419"/>
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                           id="a15"
                           x3="4.81937"
                           xFract="0.3953654"
                           y3="1.2695"
                           yFract="0.14152353"
                           z3="7.73703"
                           zFract="0.34877124"/>
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                           xFract="0.38885266"
                           y3="3.58948"
                           yFract="0.40015429"
                           z3="7.96342"
                           zFract="0.35191952"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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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                           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="3.62453"
                           xFract="0.06739638"
                           y3="5.09565"
                           yFract="0.56806172"
                           z3="5.72145"
                           zFract="0.2507951"/>
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                           id="a26"
                           x3="4.9219"
                           xFract="0.06907717"
                           y3="7.32375"
                           yFract="0.81644973"
                           z3="5.82095"
                           zFract="0.24802174"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22473"
                           xFract="0.31856913"
                           y3="5.09879"
                           yFract="0.56841177"
                           z3="5.77384"
                           zFract="0.24575712"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51321"
                           xFract="0.3195344"
                           y3="7.3243"
                           yFract="0.81651104"
                           z3="5.97696"
                           zFract="0.24789937"/>
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                           xFract="0.14661361"
                           y3="5.74768"
                           yFract="0.64074986"
                           z3="8.04619"
                           zFract="0.35587115"/>
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                           xFract="0.14750713"
                           y3="7.91904"
                           yFract="0.8828125"
                           z3="8.05692"
                           zFract="0.34912463"/>
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                           id="a31"
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                           xFract="0.39011341"
                           y3="5.77146"
                           yFract="0.64340085"
                           z3="8.18882"
                           zFract="0.3552483"/>
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                           id="a32"
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                           xFract="0.39293116"
                           y3="8.00786"
                           yFract="0.89271413"
                           z3="8.11563"
                           zFract="0.34427111"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.56815666"
                           y3="0.60838"
                           yFract="0.06782204"
                           z3="5.74426"
                           zFract="0.25185504"/>
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                           xFract="0.56749222"
                           y3="2.85201"
                           yFract="0.31794133"
                           z3="5.84234"
                           zFract="0.24903305"/>
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                           xFract="0.81806324"
                           y3="0.61667"
                           yFract="0.06874621"
                           z3="5.8365"
                           zFract="0.24871663"/>
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                           xFract="0.8159687"
                           y3="2.85331"
                           yFract="0.31808625"
                           z3="6.00612"
                           zFract="0.24933367"/>
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                           xFract="0.64341716"
                           y3="1.26924"
                           yFract="0.14149454"
                           z3="7.89392"
                           zFract="0.34876487"/>
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                           xFract="0.63427502"
                           y3="3.59622"
                           yFract="0.40090566"
                           z3="8.13261"
                           zFract="0.35254828"/>
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                           xFract="0.89517424"
                           y3="1.27124"
                           yFract="0.1417175"
                           z3="8.06272"
                           zFract="0.34920192"/>
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                           y3="3.52762"
                           yFract="0.39325815"
                           z3="8.10465"
                           zFract="0.34370625"/>
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                           z3="2.0652"
                           zFract="0.05000409"/>
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                           xFract="0.91843459"
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                           yFract="0.66843362"
                           z3="2.0652"
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                           z3="2.22348"
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                           z3="4.28107"
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                           y3="6.66878"
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                           yFract="0.81779083"
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                     <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 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"/>
                     <bond atomRefs2="a57 a59" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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="1.0534"
                           xFract="0.06841057"
                           y3="0.60175"
                           yFract="0.06708293"
                           z3="5.43271"
                           zFract="0.25210546"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37894"
                           xFract="0.07099409"
                           y3="2.86263"
                           yFract="0.31912524"
                           z3="5.53709"
                           zFract="0.24942616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64314"
                           xFract="0.31788807"
                           y3="0.61721"
                           yFract="0.06880641"
                           z3="5.51287"
                           zFract="0.24838643"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94709"
                           xFract="0.31942414"
                           y3="2.85937"
                           yFract="0.31876182"
                           z3="5.7080"
                           zFract="0.25007951"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2118"
                           xFract="0.14224744"
                           y3="1.28856"
                           yFract="0.14364833"
                           z3="7.56793"
                           zFract="0.34829059"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55954"
                           xFract="0.14406597"
                           y3="3.60186"
                           yFract="0.40153441"
                           z3="7.84555"
                           zFract="0.35362787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82656"
                           xFract="0.39572057"
                           y3="1.27562"
                           yFract="0.14220578"
                           z3="7.73668"
                           zFract="0.34872377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08021"
                           xFract="0.38954456"
                           y3="3.5691"
                           yFract="0.39788233"
                           z3="7.9931"
                           zFract="0.35336608"/>
                     <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="3.63363"
                           xFract="0.06804224"
                           y3="5.09986"
                           yFract="0.56853105"
                           z3="5.74052"
                           zFract="0.25166096"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92238"
                           xFract="0.06982548"
                           y3="7.31111"
                           yFract="0.81504062"
                           z3="5.84098"
                           zFract="0.24898587"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22337"
                           xFract="0.31856372"
                           y3="5.09652"
                           yFract="0.56815871"
                           z3="5.79968"
                           zFract="0.24698318"/>
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                           id="a28"
                           x3="7.50923"
                           xFract="0.31973219"
                           y3="7.31381"
                           yFract="0.81534162"
                           z3="5.99623"
                           zFract="0.24883695"/>
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                           id="a29"
                           x3="4.78708"
                           xFract="0.1412368"
                           y3="5.78962"
                           yFract="0.64542532"
                           z3="8.07533"
                           zFract="0.35726602"/>
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                           id="a30"
                           x3="6.0842"
                           xFract="0.14507525"
                           y3="7.97843"
                           yFract="0.88943328"
                           z3="8.03648"
                           zFract="0.34803585"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38261"
                           xFract="0.38878008"
                           y3="5.84999"
                           yFract="0.65215535"
                           z3="8.19004"
                           zFract="0.35508429"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65694"
                           xFract="0.39213534"
                           y3="8.00783"
                           yFract="0.89271079"
                           z3="8.11278"
                           zFract="0.34416059"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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="6.22681"
                           xFract="0.56824872"
                           y3="0.6062"
                           yFract="0.06757902"
                           z3="5.74604"
                           zFract="0.25194348"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4989"
                           xFract="0.56606145"
                           y3="2.85995"
                           yFract="0.31882648"
                           z3="5.86528"
                           zFract="0.25013095"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82013"
                           xFract="0.81820888"
                           y3="0.6192"
                           yFract="0.06902825"
                           z3="5.83324"
                           zFract="0.24855015"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07088"
                           xFract="0.81480453"
                           y3="2.85772"
                           yFract="0.31857788"
                           z3="6.01544"
                           zFract="0.24979318"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37991"
                           xFract="0.64251396"
                           y3="1.27607"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 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 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 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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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="1.05373"
                           xFract="0.06838083"
                           y3="0.60286"
                           yFract="0.06720667"
                           z3="5.42888"
                           zFract="0.25192208"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38413"
                           xFract="0.07130864"
                           y3="2.8660"
                           yFract="0.31950093"
                           z3="5.54162"
                           zFract="0.24961914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64336"
                           xFract="0.31776162"
                           y3="0.61987"
                           yFract="0.06910294"
                           z3="5.50979"
                           zFract="0.24823613"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94917"
                           xFract="0.31943196"
                           y3="2.86285"
                           yFract="0.31914977"
                           z3="5.7198"
                           zFract="0.25062406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20917"
                           xFract="0.14211094"
                           y3="1.28644"
                           yFract="0.14341199"
                           z3="7.57333"
                           zFract="0.34855632"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54619"
                           xFract="0.14323197"
                           y3="3.59364"
                           yFract="0.40061804"
                           z3="7.84869"
                           zFract="0.35382817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82526"
                           xFract="0.39544386"
                           y3="1.27834"
                           yFract="0.14250901"
                           z3="7.73815"
                           zFract="0.34879229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0934"
                           xFract="0.39069906"
                           y3="3.57127"
                           yFract="0.39812424"
                           z3="8.00106"
                           zFract="0.35369971"/>
                     <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="3.63815"
                           xFract="0.06844251"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.75023"
                           zFract="0.25210463"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92214"
                           xFract="0.07009382"
                           y3="7.30586"
                           yFract="0.81445535"
                           z3="5.84621"
                           zFract="0.24924192"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22226"
                           xFract="0.31857359"
                           y3="5.09441"
                           yFract="0.56792349"
                           z3="5.81818"
                           zFract="0.24786217"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5086"
                           xFract="0.31980957"
                           y3="7.31132"
                           yFract="0.81506403"
                           z3="5.99676"
                           zFract="0.24886791"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78185"
                           xFract="0.13788361"
                           y3="5.8409"
                           yFract="0.651142"
                           z3="8.06718"
                           zFract="0.3568112"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08457"
                           xFract="0.14306913"
                           y3="8.0152"
                           yFract="0.89353239"
                           z3="8.03159"
                           zFract="0.34774281"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39712"
                           xFract="0.38970456"
                           y3="5.8586"
                           yFract="0.65311519"
                           z3="8.18726"
                           zFract="0.35489697"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66343"
                           xFract="0.3920108"
                           y3="8.02137"
                           yFract="0.89422022"
                           z3="8.11343"
                           zFract="0.3441499"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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="6.22716"
                           xFract="0.56831642"
                           y3="0.60559"
                           yFract="0.06751101"
                           z3="5.7450"
                           zFract="0.25189445"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49523"
                           xFract="0.56549901"
                           y3="2.86369"
                           yFract="0.31924341"
                           z3="5.87662"
                           zFract="0.25066997"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82041"
                           xFract="0.81812432"
                           y3="0.62121"
                           yFract="0.06925233"
                           z3="5.83116"
                           zFract="0.24844792"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0670"
                           xFract="0.81430564"
                           y3="2.85995"
                           yFract="0.31882648"
                           z3="6.01797"
                           zFract="0.24991994"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38105"
                           xFract="0.64244479"
                           y3="1.2793"
                           yFract="0.14261603"
                           z3="7.89459"
                           zFract="0.348792"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65531"
                           xFract="0.63772128"
                           y3="3.5825"
                           yFract="0.39937616"
                           z3="8.13412"
                           zFract="0.35256226"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00283"
                           xFract="0.89620279"
                           y3="1.27345"
                           yFract="0.14196387"
                           z3="8.06013"
                           zFract="0.34904174"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2755"
                           xFract="0.8938006"
                           y3="3.53208"
                           yFract="0.39375535"
                           z3="8.10604"
                           zFract="0.34376191"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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"/>
                     <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 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</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>
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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="1.05572"
                           xFract="0.06785184"
                           y3="0.61585"
                           yFract="0.0686548"
                           z3="5.4106"
                           zFract="0.25103274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38705"
                           xFract="0.07156536"
                           y3="2.86646"
                           yFract="0.31955221"
                           z3="5.5457"
                           zFract="0.24980232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64405"
                           xFract="0.31753845"
                           y3="0.62509"
                           yFract="0.06968487"
                           z3="5.50802"
                           zFract="0.24814197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94986"
                           xFract="0.31942313"
                           y3="2.86421"
                           yFract="0.31930138"
                           z3="5.72636"
                           zFract="0.2509291"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20969"
                           xFract="0.14196407"
                           y3="1.28999"
                           yFract="0.14380775"
                           z3="7.57843"
                           zFract="0.34878936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5303"
                           xFract="0.1422846"
                           y3="3.58304"
                           yFract="0.39943636"
                           z3="7.84233"
                           zFract="0.35359185"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82309"
                           xFract="0.39504751"
                           y3="1.2817"
                           yFract="0.14288358"
                           z3="7.74097"
                           zFract="0.3489259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10543"
                           xFract="0.39087848"
                           y3="3.58898"
                           yFract="0.40009855"
                           z3="7.99581"
                           zFract="0.35338788"/>
                     <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="3.63935"
                           xFract="0.06860904"
                           y3="5.09961"
                           yFract="0.56850318"
                           z3="5.75606"
                           zFract="0.25237757"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92193"
                           xFract="0.0698936"
                           y3="7.3091"
                           yFract="0.81481655"
                           z3="5.83977"
                           zFract="0.24893347"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22118"
                           xFract="0.31852028"
                           y3="5.09349"
                           yFract="0.56782093"
                           z3="5.8302"
                           zFract="0.24843356"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51022"
                           xFract="0.31975403"
                           y3="7.31514"
                           yFract="0.81548989"
                           z3="5.99057"
                           zFract="0.248565"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78851"
                           xFract="0.13723352"
                           y3="5.8642"
                           yFract="0.65373948"
                           z3="8.04684"
                           zFract="0.35579405"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08841"
                           xFract="0.14212868"
                           y3="8.03882"
                           yFract="0.89616554"
                           z3="8.03788"
                           zFract="0.34798885"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40124"
                           xFract="0.39087915"
                           y3="5.84462"
                           yFract="0.6515567"
                           z3="8.17695"
                           zFract="0.35442232"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67607"
                           xFract="0.39221587"
                           y3="8.03968"
                           yFract="0.89626142"
                           z3="8.11402"
                           zFract="0.34411066"/>
                     <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="6.22763"
                           xFract="0.56827134"
                           y3="0.60722"
                           yFract="0.06769273"
                           z3="5.74457"
                           zFract="0.2518701"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49544"
                           xFract="0.56551764"
                           y3="2.86372"
                           yFract="0.31924675"
                           z3="5.87989"
                           zFract="0.2508235"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81934"
                           xFract="0.81787984"
                           y3="0.62375"
                           yFract="0.06953549"
                           z3="5.82922"
                           zFract="0.24835529"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.06768"
                           xFract="0.8143014"
                           y3="2.86121"
                           yFract="0.31896694"
                           z3="6.01567"
                           zFract="0.24980743"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38441"
                           xFract="0.6427185"
                           y3="1.28022"
                           yFract="0.14271859"
                           z3="7.89827"
                           zFract="0.34895428"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67536"
                           xFract="0.6403019"
                           y3="3.57093"
                           yFract="0.39808634"
                           z3="8.12694"
                           zFract="0.35218519"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99842"
                           xFract="0.89529504"
                           y3="1.28212"
                           yFract="0.1429304"
                           z3="8.06083"
                           zFract="0.34907299"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27972"
                           xFract="0.89397141"
                           y3="3.53635"
                           yFract="0.39423137"
                           z3="8.10792"
                           zFract="0.34383125"/>
                     <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"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a66" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</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>
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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="1.05729"
                           xFract="0.06736056"
                           y3="0.62743"
                           yFract="0.06994573"
                           z3="5.39659"
                           zFract="0.25034831"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38724"
                           xFract="0.07164536"
                           y3="2.86535"
                           yFract="0.31942847"
                           z3="5.54705"
                           zFract="0.24986728"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6446"
                           xFract="0.31737837"
                           y3="0.62893"
                           yFract="0.07011295"
                           z3="5.50768"
                           zFract="0.24811794"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95003"
                           xFract="0.31946178"
                           y3="2.86381"
                           yFract="0.31925679"
                           z3="5.72688"
                           zFract="0.2509538"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21032"
                           xFract="0.14177175"
                           y3="1.29455"
                           yFract="0.14431609"
                           z3="7.57937"
                           zFract="0.34882424"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52489"
                           xFract="0.14193879"
                           y3="3.57985"
                           yFract="0.39908074"
                           z3="7.83599"
                           zFract="0.35331386"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82326"
                           xFract="0.39492567"
                           y3="1.28419"
                           yFract="0.14316116"
                           z3="7.74277"
                           zFract="0.34900612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10564"
                           xFract="0.3900858"
                           y3="3.60362"
                           yFract="0.40173061"
                           z3="7.98775"
                           zFract="0.3529828"/>
                     <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="3.63815"
                           xFract="0.06854247"
                           y3="5.09872"
                           yFract="0.56840397"
                           z3="5.75721"
                           zFract="0.25243674"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92202"
                           xFract="0.06954357"
                           y3="7.31556"
                           yFract="0.81553671"
                           z3="5.83106"
                           zFract="0.24851175"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22074"
                           xFract="0.31844721"
                           y3="5.09404"
                           yFract="0.56788224"
                           z3="5.83132"
                           zFract="0.24848672"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51194"
                           xFract="0.31965097"
                           y3="7.31999"
                           yFract="0.81603056"
                           z3="5.98665"
                           zFract="0.24836711"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79517"
                           xFract="0.13869528"
                           y3="5.84947"
                           yFract="0.65209738"
                           z3="8.03679"
                           zFract="0.35532558"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0944"
                           xFract="0.14251057"
                           y3="8.04237"
                           yFract="0.8965613"
                           z3="8.0460"
                           zFract="0.3483485"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39809"
                           xFract="0.39108165"
                           y3="5.83549"
                           yFract="0.65053889"
                           z3="8.16777"
                           zFract="0.35401382"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6829"
                           xFract="0.39241962"
                           y3="8.0479"
                           yFract="0.89717778"
                           z3="8.11348"
                           zFract="0.34405177"/>
                     <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="6.22777"
                           xFract="0.56816992"
                           y3="0.60929"
                           yFract="0.06792349"
                           z3="5.74546"
                           zFract="0.2519082"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49725"
                           xFract="0.565807"
                           y3="2.86166"
                           yFract="0.31901711"
                           z3="5.87716"
                           zFract="0.25069299"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8184"
                           xFract="0.81770457"
                           y3="0.62527"
                           yFract="0.06970494"
                           z3="5.82833"
                           zFract="0.2483135"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07039"
                           xFract="0.81455392"
                           y3="2.86138"
                           yFract="0.31898589"
                           z3="6.01232"
                           zFract="0.24964137"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38617"
                           xFract="0.64292972"
                           y3="1.27948"
                           yFract="0.14263609"
                           z3="7.90061"
                           zFract="0.34906077"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68931"
                           xFract="0.64209628"
                           y3="3.5629"
                           yFract="0.39719116"
                           z3="8.12206"
                           zFract="0.35192826"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99518"
                           xFract="0.8945687"
                           y3="1.28956"
                           yFract="0.14375981"
                           z3="8.05992"
                           zFract="0.34902701"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28221"
                           xFract="0.89406272"
                           y3="3.53904"
                           yFract="0.39453125"
                           z3="8.1088"
                           zFract="0.34386106"/>
                     <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"
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                  <formula concise="H3Br3Cu64">
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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 a44" order="S"/>
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                     <bond atomRefs2="a37 a42" 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="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</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="1.05801"
                           xFract="0.0667449"
                           y3="0.63977"
                           yFract="0.07132139"
                           z3="5.39914"
                           zFract="0.25044585"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38551"
                           xFract="0.07138429"
                           y3="2.86704"
                           yFract="0.31961687"
                           z3="5.54084"
                           zFract="0.24957665"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64718"
                           xFract="0.31716519"
                           y3="0.63726"
                           yFract="0.07104158"
                           z3="5.50867"
                           zFract="0.24814326"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95282"
                           xFract="0.31979533"
                           y3="2.86266"
                           yFract="0.31912859"
                           z3="5.71779"
                           zFract="0.25051908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20311"
                           xFract="0.14048561"
                           y3="1.30516"
                           yFract="0.14549889"
                           z3="7.56725"
                           zFract="0.34825588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51222"
                           xFract="0.14133155"
                           y3="3.56873"
                           yFract="0.39784108"
                           z3="7.8127"
                           zFract="0.35227088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83167"
                           xFract="0.39489122"
                           y3="1.29945"
                           yFract="0.14486234"
                           z3="7.75082"
                           zFract="0.34933592"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10882"
                           xFract="0.39081634"
                           y3="3.5960"
                           yFract="0.40088114"
                           z3="7.94669"
                           zFract="0.35105039"/>
                     <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="3.63172"
                           xFract="0.06759884"
                           y3="5.10452"
                           yFract="0.56905055"
                           z3="5.7495"
                           zFract="0.25208209"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9210"
                           xFract="0.06814832"
                           y3="7.33891"
                           yFract="0.81813976"
                           z3="5.83528"
                           zFract="0.24867467"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2233"
                           xFract="0.31805051"
                           y3="5.10564"
                           yFract="0.56917541"
                           z3="5.80509"
                           zFract="0.24722323"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51302"
                           xFract="0.31890019"
                           y3="7.33539"
                           yFract="0.81774735"
                           z3="5.99331"
                           zFract="0.24865229"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79455"
                           xFract="0.13962769"
                           y3="5.8316"
                           yFract="0.65010524"
                           z3="7.99721"
                           zFract="0.35349103"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09877"
                           xFract="0.14289356"
                           y3="8.04308"
                           yFract="0.89664045"
                           z3="8.03338"
                           zFract="0.34773967"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39929"
                           xFract="0.39032137"
                           y3="5.85127"
                           yFract="0.65229804"
                           z3="8.13438"
                           zFract="0.35240968"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68378"
                           xFract="0.39269516"
                           y3="8.04447"
                           yFract="0.8967954"
                           z3="8.11014"
                           zFract="0.34389748"/>
                     <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="6.2266"
                           xFract="0.56780027"
                           y3="0.61391"
                           yFract="0.06843853"
                           z3="5.7507"
                           zFract="0.25215092"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50323"
                           xFract="0.56656608"
                           y3="2.8584"
                           yFract="0.31865368"
                           z3="5.86628"
                           zFract="0.2501682"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81903"
                           xFract="0.81735676"
                           y3="0.63263"
                           yFract="0.07052543"
                           z3="5.82355"
                           zFract="0.24807402"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08137"
                           xFract="0.81547536"
                           y3="2.8639"
                           yFract="0.31926682"
                           z3="6.00029"
                           zFract="0.24903827"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37602"
                           xFract="0.64112116"
                           y3="1.29438"
                           yFract="0.14429714"
                           z3="7.90623"
                           zFract="0.34933015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69369"
                           xFract="0.64252911"
                           y3="3.56273"
                           yFract="0.3971722"
                           z3="8.11824"
                           zFract="0.35173579"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00771"
                           xFract="0.89518183"
                           y3="1.30033"
                           yFract="0.14496045"
                           z3="8.04313"
                           zFract="0.34818122"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28761"
                           xFract="0.89405939"
                           y3="3.5485"
                           yFract="0.39558585"
                           z3="8.10757"
                           zFract="0.34377168"/>
                     <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="8.80876"
                           xFract="0.56812661"
                           y3="5.10287"
                           yFract="0.56886661"
                           z3="6.05161"
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                  <formula concise="H3Br3Cu64">
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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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                           yFract="0.3201163"
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</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="1.06095"
                           xFract="0.06722845"
                           y3="0.63618"
                           yFract="0.07092118"
                           z3="5.40129"
                           zFract="0.25054474"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3855"
                           xFract="0.07102514"
                           y3="2.87349"
                           yFract="0.32033591"
                           z3="5.53018"
                           zFract="0.24906329"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65099"
                           xFract="0.31738744"
                           y3="0.63989"
                           yFract="0.07133477"
                           z3="5.51143"
                           zFract="0.248258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95308"
                           xFract="0.31957946"
                           y3="2.8670"
                           yFract="0.31961241"
                           z3="5.70545"
                           zFract="0.24992925"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20911"
                           xFract="0.14092844"
                           y3="1.30763"
                           yFract="0.14577425"
                           z3="7.56598"
                           zFract="0.34817456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5143"
                           xFract="0.14172087"
                           y3="3.56534"
                           yFract="0.39746317"
                           z3="7.80105"
                           zFract="0.35172125"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8250"
                           xFract="0.39396214"
                           y3="1.30457"
                           yFract="0.14543312"
                           z3="7.75788"
                           zFract="0.34967949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11113"
                           xFract="0.3913495"
                           y3="3.59042"
                           yFract="0.40025908"
                           z3="7.92667"
                           zFract="0.35010911"/>
                     <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="3.63294"
                           xFract="0.0673647"
                           y3="5.11086"
                           yFract="0.56975733"
                           z3="5.73554"
                           zFract="0.25140977"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92029"
                           xFract="0.0677937"
                           y3="7.34406"
                           yFract="0.81871388"
                           z3="5.83622"
                           zFract="0.24871244"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22685"
                           xFract="0.3178217"
                           y3="5.11594"
                           yFract="0.57032365"
                           z3="5.78784"
                           zFract="0.24638245"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51403"
                           xFract="0.31860244"
                           y3="7.34251"
                           yFract="0.81854109"
                           z3="5.98655"
                           zFract="0.24831876"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79778"
                           xFract="0.13954398"
                           y3="5.83873"
                           yFract="0.65090009"
                           z3="7.97256"
                           zFract="0.35230756"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09176"
                           xFract="0.14222927"
                           y3="8.04284"
                           yFract="0.89661369"
                           z3="8.02068"
                           zFract="0.3471615"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39396"
                           xFract="0.39067688"
                           y3="5.83559"
                           yFract="0.65055004"
                           z3="8.1281"
                           zFract="0.35215515"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68374"
                           xFract="0.39235422"
                           y3="8.05054"
                           yFract="0.89747209"
                           z3="8.11367"
                           zFract="0.34405389"/>
                     <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="6.22757"
                           xFract="0.56790014"
                           y3="0.6138"
                           yFract="0.06842626"
                           z3="5.75167"
                           zFract="0.25219404"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50931"
                           xFract="0.56689281"
                           y3="2.8631"
                           yFract="0.31917764"
                           z3="5.85849"
                           zFract="0.24977551"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81653"
                           xFract="0.8168219"
                           y3="0.63791"
                           yFract="0.07111404"
                           z3="5.82441"
                           zFract="0.24811296"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08367"
                           xFract="0.81529176"
                           y3="2.87121"
                           yFract="0.32008174"
                           z3="5.99842"
                           zFract="0.24893126"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38185"
                           xFract="0.64124213"
                           y3="1.30235"
                           yFract="0.14518564"
                           z3="7.91096"
                           zFract="0.34952304"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68181"
                           xFract="0.64084431"
                           y3="3.57239"
                           yFract="0.3982491"
                           z3="8.1168"
                           zFract="0.35168604"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00699"
                           xFract="0.89473296"
                           y3="1.30716"
                           yFract="0.14572185"
                           z3="8.03815"
                           zFract="0.34793709"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28389"
                           xFract="0.89307507"
                           y3="3.55975"
                           yFract="0.39684"
                           z3="8.10445"
                           zFract="0.34361652"/>
                     <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="8.81012"
                           xFract="0.56807816"
                           y3="5.10611"
                           yFract="0.5692278"
                           z3="6.04626"
                           zFract="0.25112921"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10316"
                           xFract="0.56875565"
                           y3="7.34474"
                           yFract="0.81878969"
                           z3="6.15568"
                           zFract="0.24881848"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3966"
                           xFract="0.81785692"
                           y3="5.11047"
                           yFract="0.56971385"
                           z3="6.15235"
                           zFract="0.24866071"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67475"
                           xFract="0.81743382"
                           y3="7.3430"
                           yFract="0.81859571"
                           z3="6.31674"
                           zFract="0.24899494"/>
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                  <formula concise="H3Br3Cu64">
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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="5.51227"
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                           yFract="0.31992232"
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                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</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="1.06294"
                           xFract="0.067513"
                           y3="0.63452"
                           yFract="0.07073612"
                           z3="5.39802"
                           zFract="0.25038759"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38289"
                           xFract="0.07053184"
                           y3="2.87783"
                           yFract="0.32081973"
                           z3="5.52808"
                           zFract="0.24896456"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65477"
                           xFract="0.31764343"
                           y3="0.64186"
                           yFract="0.07155438"
                           z3="5.5127"
                           zFract="0.24830369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9551"
                           xFract="0.31954149"
                           y3="2.8712"
                           yFract="0.32008062"
                           z3="5.69939"
                           zFract="0.24963068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20843"
                           xFract="0.14072554"
                           y3="1.3101"
                           yFract="0.1460496"
                           z3="7.56161"
                           zFract="0.34796635"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52089"
                           xFract="0.1417998"
                           y3="3.57539"
                           yFract="0.39858354"
                           z3="7.78915"
                           zFract="0.35112437"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82374"
                           xFract="0.39401305"
                           y3="1.30146"
                           yFract="0.14508642"
                           z3="7.75422"
                           zFract="0.34951576"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09567"
                           xFract="0.39003388"
                           y3="3.5872"
                           yFract="0.39990011"
                           z3="7.91742"
                           zFract="0.34972296"/>
                     <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="3.6352"
                           xFract="0.06723443"
                           y3="5.11714"
                           yFract="0.57045742"
                           z3="5.72665"
                           zFract="0.2509736"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91829"
                           xFract="0.06781417"
                           y3="7.34021"
                           yFract="0.81828468"
                           z3="5.82283"
                           zFract="0.2480933"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2301"
                           xFract="0.31796205"
                           y3="5.11907"
                           yFract="0.57067258"
                           z3="5.78735"
                           zFract="0.24634474"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52059"
                           xFract="0.31929154"
                           y3="7.34152"
                           yFract="0.81843072"
                           z3="5.98134"
                           zFract="0.24805583"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79928"
                           xFract="0.1399161"
                           y3="5.83464"
                           yFract="0.65044414"
                           z3="7.96407"
                           zFract="0.35190977"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09352"
                           xFract="0.14262597"
                           y3="8.03876"
                           yFract="0.89615885"
                           z3="8.01575"
                           zFract="0.34693079"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38877"
                           xFract="0.39016297"
                           y3="5.83581"
                           yFract="0.65057457"
                           z3="8.12731"
                           zFract="0.35213251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6776"
                           xFract="0.39176958"
                           y3="8.05038"
                           yFract="0.89745425"
                           z3="8.11678"
                           zFract="0.34421851"/>
                     <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="6.22879"
                           xFract="0.56775375"
                           y3="0.61856"
                           yFract="0.06895691"
                           z3="5.75725"
                           zFract="0.25244567"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51043"
                           xFract="0.56666955"
                           y3="2.86907"
                           yFract="0.31984317"
                           z3="5.85518"
                           zFract="0.24960624"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8155"
                           xFract="0.81656296"
                           y3="0.64078"
                           yFract="0.07143399"
                           z3="5.82821"
                           zFract="0.24829031"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08165"
                           xFract="0.81481662"
                           y3="2.87625"
                           yFract="0.32064359"
                           z3="6.00449"
                           zFract="0.24921487"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38874"
                           xFract="0.64207419"
                           y3="1.29936"
                           yFract="0.14485231"
                           z3="7.90663"
                           zFract="0.34930399"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68666"
                           xFract="0.64120485"
                           y3="3.57434"
                           yFract="0.39846648"
                           z3="8.10357"
                           zFract="0.351045"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00729"
                           xFract="0.89427773"
                           y3="1.31588"
                           yFract="0.14669396"
                           z3="8.03485"
                           zFract="0.34776607"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2794"
                           xFract="0.89238949"
                           y3="3.56428"
                           yFract="0.397345"
                           z3="8.10018"
                           zFract="0.34342058"/>
                     <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="8.80929"
                           xFract="0.56751147"
                           y3="5.11487"
                           yFract="0.57020436"
                           z3="6.04517"
                           zFract="0.25106558"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10372"
                           xFract="0.56851491"
                           y3="7.35005"
                           yFract="0.81938164"
                           z3="6.15841"
                           zFract="0.24893671"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39887"
                           xFract="0.81750604"
                           y3="5.12074"
                           yFract="0.57085875"
                           z3="6.15331"
                           zFract="0.24868227"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67556"
                           xFract="0.81701122"
                           y3="7.35202"
                           yFract="0.81960126"
                           z3="6.31963"
                           zFract="0.2491138"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9657"
                           xFract="0.64160301"
                           y3="5.79363"
                           yFract="0.64587235"
                           z3="8.21016"
                           zFract="0.34867353"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26405"
                           xFract="0.64174369"
                           y3="8.05117"
                           yFract="0.89754232"
                           z3="8.3812"
                           zFract="0.34922125"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57664"
                           xFract="0.89380616"
                           y3="5.79691"
                           yFract="0.646238"
                           z3="8.37683"
                           zFract="0.34899258"/>
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                           id="a64"
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                  <formula concise="H3Br3Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.23">
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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="0.41843362"
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                           z3="3.48969"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="2.87898"
                           yFract="0.32094793"
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                           zFract="0.24910495"/>
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                           y3="0.64363"
                           yFract="0.0717517"
                           z3="5.51149"
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                           y3="2.87149"
                           yFract="0.32011295"
                           z3="5.69792"
                           zFract="0.24956285"/>
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                           yFract="0.39876079"
                           z3="7.77455"
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                           yFract="0.1447609"
                           z3="7.74965"
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                           z3="7.91738"
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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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                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <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="1.06192"
                           xFract="0.06737553"
                           y3="0.63522"
                           yFract="0.07081416"
                           z3="5.39285"
                           zFract="0.2501456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38012"
                           xFract="0.07016413"
                           y3="2.87963"
                           yFract="0.3210204"
                           z3="5.53265"
                           zFract="0.24918502"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65496"
                           xFract="0.31750742"
                           y3="0.64464"
                           yFract="0.0718643"
                           z3="5.5108"
                           zFract="0.24820891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95403"
                           xFract="0.31941252"
                           y3="2.87166"
                           yFract="0.3201319"
                           z3="5.69708"
                           zFract="0.24952409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20329"
                           xFract="0.13981109"
                           y3="1.31762"
                           yFract="0.14688793"
                           z3="7.55678"
                           zFract="0.34774089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51017"
                           xFract="0.14062528"
                           y3="3.57788"
                           yFract="0.39886112"
                           z3="7.76626"
                           zFract="0.35007189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82524"
                           xFract="0.39441238"
                           y3="1.29688"
                           yFract="0.14457584"
                           z3="7.74705"
                           zFract="0.34918101"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10194"
                           xFract="0.3910148"
                           y3="3.58045"
                           yFract="0.39914763"
                           z3="7.91736"
                           zFract="0.34971331"/>
                     <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="3.63416"
                           xFract="0.06691344"
                           y3="5.12111"
                           yFract="0.5709"
                           z3="5.72203"
                           zFract="0.25075214"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91855"
                           xFract="0.06778599"
                           y3="7.34117"
                           yFract="0.8183917"
                           z3="5.81715"
                           zFract="0.24782314"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23162"
                           xFract="0.31830722"
                           y3="5.1155"
                           yFract="0.5702746"
                           z3="5.79508"
                           zFract="0.24671079"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5257"
                           xFract="0.31981548"
                           y3="7.34098"
                           yFract="0.81837052"
                           z3="5.98317"
                           zFract="0.24812827"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79082"
                           xFract="0.13896282"
                           y3="5.83708"
                           yFract="0.65071615"
                           z3="7.95852"
                           zFract="0.35166842"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0958"
                           xFract="0.14287024"
                           y3="8.03833"
                           yFract="0.89611092"
                           z3="8.0084"
                           zFract="0.34657838"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39412"
                           xFract="0.39054407"
                           y3="5.83826"
                           yFract="0.65084769"
                           z3="8.12548"
                           zFract="0.35202669"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67195"
                           xFract="0.39143778"
                           y3="8.04652"
                           yFract="0.89702394"
                           z3="8.11848"
                           zFract="0.34432142"/>
                     <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="6.22987"
                           xFract="0.56736836"
                           y3="0.62738"
                           yFract="0.06994016"
                           z3="5.75827"
                           zFract="0.25247591"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50693"
                           xFract="0.56612187"
                           y3="2.87284"
                           yFract="0.32026345"
                           z3="5.8564"
                           zFract="0.24966757"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82135"
                           xFract="0.81707736"
                           y3="0.6417"
                           yFract="0.07153655"
                           z3="5.82788"
                           zFract="0.24825633"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08061"
                           xFract="0.81455116"
                           y3="2.87922"
                           yFract="0.32097469"
                           z3="6.00162"
                           zFract="0.24907759"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3891"
                           xFract="0.64216507"
                           y3="1.29835"
                           yFract="0.14473972"
                           z3="7.89841"
                           zFract="0.34891707"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68343"
                           xFract="0.64076379"
                           y3="3.57666"
                           yFract="0.39872512"
                           z3="8.08702"
                           zFract="0.35027012"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01772"
                           xFract="0.89517932"
                           y3="1.3178"
                           yFract="0.146908"
                           z3="8.02874"
                           zFract="0.34744468"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28473"
                           xFract="0.89279698"
                           y3="3.56622"
                           yFract="0.39756127"
                           z3="8.10006"
                           zFract="0.34339631"/>
                     <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="8.81204"
                           xFract="0.56731306"
                           y3="5.12323"
                           yFract="0.57113634"
                           z3="6.04345"
                           zFract="0.25096259"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10454"
                           xFract="0.56812549"
                           y3="7.35849"
                           yFract="0.82032253"
                           z3="6.16407"
                           zFract="0.24918712"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40091"
                           xFract="0.81716792"
                           y3="5.13038"
                           yFract="0.57193342"
                           z3="6.15063"
                           zFract="0.24853392"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67792"
                           xFract="0.81672791"
                           y3="7.36123"
                           yFract="0.82062799"
                           z3="6.3224"
                           zFract="0.24922221"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96108"
                           xFract="0.64084211"
                           y3="5.79929"
                           yFract="0.64650333"
                           z3="8.20916"
                           zFract="0.34863026"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26575"
                           xFract="0.64187803"
                           y3="8.05171"
                           yFract="0.89760252"
                           z3="8.38425"
                           zFract="0.34935925"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57903"
                           xFract="0.89415047"
                           y3="5.79487"
                           yFract="0.64601059"
                           z3="8.37135"
                           zFract="0.34873071"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86478"
                           xFract="0.89324033"
                           y3="8.0494"
                           yFract="0.897345"
                           z3="8.43887"
                           zFract="0.34443889"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.28691"
                           xFract="0.23230799"
                           y3="1.53823"
                           yFract="0.17148148"
                           z3="9.77208"
                           zFract="0.44869614"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.6719"
                           xFract="0.75297548"
                           y3="1.53589"
                           yFract="0.17122061"
                           z3="10.09259"
                           zFract="0.44827351"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.12849"
                           xFract="0.71757626"
                           y3="6.44961"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <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="1.06402"
                           xFract="0.06746357"
                           y3="0.63729"
                           yFract="0.07104492"
                           z3="5.37857"
                           zFract="0.24946279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37301"
                           xFract="0.06935134"
                           y3="2.88189"
                           yFract="0.32127234"
                           z3="5.52642"
                           zFract="0.24890802"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64662"
                           xFract="0.31654242"
                           y3="0.6475"
                           yFract="0.07218313"
                           z3="5.50672"
                           zFract="0.24803583"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94678"
                           xFract="0.31872225"
                           y3="2.87147"
                           yFract="0.32011072"
                           z3="5.69624"
                           zFract="0.24950572"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20418"
                           xFract="0.13945843"
                           y3="1.32552"
                           yFract="0.14776862"
                           z3="7.55609"
                           zFract="0.3476926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51355"
                           xFract="0.14104474"
                           y3="3.57621"
                           yFract="0.39867495"
                           z3="7.73553"
                           zFract="0.34861602"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81802"
                           xFract="0.39378387"
                           y3="1.29563"
                           yFract="0.14443649"
                           z3="7.73932"
                           zFract="0.34883947"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10403"
                           xFract="0.39161166"
                           y3="3.57334"
                           yFract="0.398355"
                           z3="7.93309"
                           zFract="0.35046082"/>
                     <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="3.63182"
                           xFract="0.06623411"
                           y3="5.12927"
                           yFract="0.57180967"
                           z3="5.70907"
                           zFract="0.25013421"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92442"
                           xFract="0.06798913"
                           y3="7.34773"
                           yFract="0.81912301"
                           z3="5.82397"
                           zFract="0.24811681"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22873"
                           xFract="0.31830663"
                           y3="5.11048"
                           yFract="0.56971497"
                           z3="5.80391"
                           zFract="0.24714384"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52487"
                           xFract="0.31949702"
                           y3="7.34527"
                           yFract="0.81884877"
                           z3="5.98638"
                           zFract="0.24827485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77723"
                           xFract="0.13795124"
                           y3="5.83164"
                           yFract="0.6501097"
                           z3="7.95496"
                           zFract="0.35154887"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09489"
                           xFract="0.14317155"
                           y3="8.03132"
                           yFract="0.89532944"
                           z3="7.99965"
                           zFract="0.34618015"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40077"
                           xFract="0.3916006"
                           y3="5.83081"
                           yFract="0.65001717"
                           z3="8.1249"
                           zFract="0.3519926"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66672"
                           xFract="0.39065068"
                           y3="8.05159"
                           yFract="0.89758914"
                           z3="8.12513"
                           zFract="0.34464158"/>
                     <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="6.23476"
                           xFract="0.56734349"
                           y3="0.63634"
                           yFract="0.07093902"
                           z3="5.74601"
                           zFract="0.25186879"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50574"
                           xFract="0.56594243"
                           y3="2.8740"
                           yFract="0.32039277"
                           z3="5.85151"
                           zFract="0.2494385"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83356"
                           xFract="0.81800885"
                           y3="0.64618"
                           yFract="0.07203598"
                           z3="5.82033"
                           zFract="0.24785764"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08265"
                           xFract="0.81422525"
                           y3="2.88864"
                           yFract="0.32202483"
                           z3="5.98757"
                           zFract="0.24839352"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39358"
                           xFract="0.64246819"
                           y3="1.30069"
                           yFract="0.14500058"
                           z3="7.89157"
                           zFract="0.34857773"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67935"
                           xFract="0.64039716"
                           y3="3.57616"
                           yFract="0.39866938"
                           z3="8.05904"
                           zFract="0.34896349"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02443"
                           xFract="0.8957302"
                           y3="1.31956"
                           yFract="0.1471042"
                           z3="8.02921"
                           zFract="0.34744454"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28361"
                           xFract="0.89203789"
                           y3="3.57794"
                           yFract="0.39886781"
                           z3="8.10284"
                           zFract="0.34351104"/>
                     <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="8.82532"
                           xFract="0.56801258"
                           y3="5.13375"
                           yFract="0.5723091"
                           z3="6.03216"
                           zFract="0.25037438"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11188"
                           xFract="0.56763276"
                           y3="7.38014"
                           yFract="0.82273607"
                           z3="6.1711"
                           zFract="0.24946124"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39979"
                           xFract="0.81645103"
                           y3="5.14134"
                           yFract="0.57315523"
                           z3="6.14449"
                           zFract="0.24822935"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68241"
                           xFract="0.81626122"
                           y3="7.37745"
                           yFract="0.82243619"
                           z3="6.32463"
                           zFract="0.24928731"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96094"
                           xFract="0.64056813"
                           y3="5.80398"
                           yFract="0.64702617"
                           z3="8.21025"
                           zFract="0.34867423"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26516"
                           xFract="0.6420509"
                           y3="8.04757"
                           yFract="0.89714099"
                           z3="8.38706"
                           zFract="0.34950036"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57107"
                           xFract="0.89318055"
                           y3="5.79848"
                           yFract="0.64641303"
                           z3="8.36205"
                           zFract="0.34830916"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87066"
                           xFract="0.89353273"
                           y3="8.05437"
                           yFract="0.89789905"
                           z3="8.44213"
                           zFract="0.34456733"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.31536"
                           xFract="0.24108323"
                           y3="1.42973"
                           yFract="0.15938593"
                           z3="9.75408"
                           zFract="0.44794656"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.6495"
                           xFract="0.75652101"
                           y3="1.43305"
                           yFract="0.15975604"
                           z3="10.07593"
                           zFract="0.44772438"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.11892"
                           xFract="0.7161042"
                           y3="6.45946"
                           yFract="0.7200989"
                           z3="10.37604"
                           zFract="0.44635425"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.02997"
                           xFract="0.21615009"
                           y3="6.60412"
                           yFract="0.73622556"
                           z3="8.91383"
                           zFract="0.39185427"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.36775"
                           xFract="0.47402494"
                           y3="4.28904"
                           yFract="0.47814105"
                           z3="8.90035"
                           zFract="0.39122496"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.71181"
                           xFract="0.21668668"
                           y3="4.2999"
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                  <formula concise="H3Br3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</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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                           y3="0.64764"
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                           z3="5.50637"
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                           y3="2.87135"
                           yFract="0.32009734"
                           z3="5.69585"
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                           yFract="0.14785446"
                           z3="7.55464"
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                           yFract="0.39873069"
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                           yFract="0.14450561"
                           z3="7.73676"
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                           z3="7.93552"
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                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                     <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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <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="1.06572"
                           xFract="0.06748574"
                           y3="0.63985"
                           yFract="0.07133031"
                           z3="5.38021"
                           zFract="0.24953093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36648"
                           xFract="0.06855797"
                           y3="2.88481"
                           yFract="0.32159786"
                           z3="5.51866"
                           zFract="0.2485561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64238"
                           xFract="0.31610424"
                           y3="0.64801"
                           yFract="0.07223998"
                           z3="5.50542"
                           zFract="0.24798592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94554"
                           xFract="0.31862848"
                           y3="2.8710"
                           yFract="0.32005833"
                           z3="5.6948"
                           zFract="0.24944219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20121"
                           xFract="0.13901251"
                           y3="1.32838"
                           yFract="0.14808745"
                           z3="7.55071"
                           zFract="0.34744272"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52205"
                           xFract="0.14176311"
                           y3="3.57807"
                           yFract="0.3988823"
                           z3="7.72288"
                           zFract="0.34799194"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8223"
                           xFract="0.39407043"
                           y3="1.29792"
                           yFract="0.14469178"
                           z3="7.72984"
                           zFract="0.34837632"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09385"
                           xFract="0.39088139"
                           y3="3.56877"
                           yFract="0.39784554"
                           z3="7.94209"
                           zFract="0.35092217"/>
                     <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="3.62927"
                           xFract="0.06557113"
                           y3="5.13677"
                           yFract="0.57264577"
                           z3="5.69999"
                           zFract="0.24970092"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92578"
                           xFract="0.06805673"
                           y3="7.34888"
                           yFract="0.81925121"
                           z3="5.82816"
                           zFract="0.24830852"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22756"
                           xFract="0.318128"
                           y3="5.11166"
                           yFract="0.56984651"
                           z3="5.80219"
                           zFract="0.24706415"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52525"
                           xFract="0.31951043"
                           y3="7.34569"
                           yFract="0.81889559"
                           z3="5.98642"
                           zFract="0.24827494"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7748"
                           xFract="0.13819391"
                           y3="5.82304"
                           yFract="0.64915097"
                           z3="7.95469"
                           zFract="0.35155751"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09447"
                           xFract="0.1434025"
                           y3="8.02643"
                           yFract="0.89478431"
                           z3="7.99869"
                           zFract="0.34614427"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39802"
                           xFract="0.39183955"
                           y3="5.82172"
                           yFract="0.64900382"
                           z3="8.12434"
                           zFract="0.35198931"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66472"
                           xFract="0.39012805"
                           y3="8.05752"
                           yFract="0.89825021"
                           z3="8.13092"
                           zFract="0.34491045"/>
                     <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="6.23701"
                           xFract="0.56744104"
                           y3="0.6385"
                           yFract="0.07117981"
                           z3="5.74247"
                           zFract="0.25169178"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50634"
                           xFract="0.56602541"
                           y3="2.87355"
                           yFract="0.3203426"
                           z3="5.84548"
                           zFract="0.24915321"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83651"
                           xFract="0.81799692"
                           y3="0.65153"
                           yFract="0.07263239"
                           z3="5.81879"
                           zFract="0.24776758"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08668"
                           xFract="0.81443322"
                           y3="2.89191"
                           yFract="0.32238937"
                           z3="5.9874"
                           zFract="0.24836841"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39168"
                           xFract="0.64223122"
                           y3="1.30165"
                           yFract="0.1451076"
                           z3="7.88429"
                           zFract="0.34823836"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6841"
                           xFract="0.64088964"
                           y3="3.57556"
                           yFract="0.39860249"
                           z3="8.04179"
                           zFract="0.34813745"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02703"
                           xFract="0.8956278"
                           y3="1.32593"
                           yFract="0.14781433"
                           z3="8.02613"
                           zFract="0.34728118"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27582"
                           xFract="0.89102221"
                           y3="3.58267"
                           yFract="0.39939511"
                           z3="8.09955"
                           zFract="0.3433705"/>
                     <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="8.82952"
                           xFract="0.56799598"
                           y3="5.14136"
                           yFract="0.57315746"
                           z3="6.02422"
                           zFract="0.24997518"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11404"
                           xFract="0.56731623"
                           y3="7.3896"
                           yFract="0.82379067"
                           z3="6.17192"
                           zFract="0.24947787"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39955"
                           xFract="0.81617517"
                           y3="5.14589"
                           yFract="0.57366247"
                           z3="6.1428"
                           zFract="0.24814276"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6870"
                           xFract="0.81636617"
                           y3="7.38355"
                           yFract="0.82311622"
                           z3="6.32441"
                           zFract="0.24925351"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95935"
                           xFract="0.64055715"
                           y3="5.80141"
                           yFract="0.64673966"
                           z3="8.20692"
                           zFract="0.3485261"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26568"
                           xFract="0.64178797"
                           y3="8.05321"
                           yFract="0.89776974"
                           z3="8.38181"
                           zFract="0.34924191"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56734"
                           xFract="0.89256899"
                           y3="5.8030"
                           yFract="0.64691692"
                           z3="8.35595"
                           zFract="0.34802476"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87289"
                           xFract="0.89350728"
                           y3="8.05871"
                           yFract="0.89838287"
                           z3="8.44493"
                           zFract="0.34468567"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.34029"
                           xFract="0.24846755"
                           y3="1.34015"
                           yFract="0.14939957"
                           z3="9.74762"
                           zFract="0.44771965"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.6298"
                           xFract="0.75948402"
                           y3="1.3454"
                           yFract="0.14998484"
                           z3="10.06913"
                           zFract="0.447607"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.11419"
                           xFract="0.71531767"
                           y3="6.46539"
                           yFract="0.72075998"
                           z3="10.37634"
                           zFract="0.44637214"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.02697"
                           xFract="0.21605946"
                           y3="6.60053"
                           yFract="0.73582535"
                           z3="8.90507"
                           zFract="0.3914559"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.37536"
                           xFract="0.4755913"
                           y3="4.27408"
                           yFract="0.47647332"
                           z3="8.90423"
                           zFract="0.39141092"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.69778"
                           xFract="0.21611013"
                           y3="4.28586"
                           yFract="0.47778655"
                           z3="8.72759"
                           zFract="0.39078893"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.29">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06751626"
                           y3="0.6436"
                           yFract="0.07174836"
                           z3="5.3826"
                           zFract="0.24963023"/>
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                           xFract="0.06739909"
                           y3="2.88909"
                           yFract="0.32207499"
                           z3="5.50732"
                           zFract="0.24804178"/>
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                           xFract="0.3154648"
                           y3="0.64875"
                           yFract="0.07232248"
                           z3="5.50352"
                           zFract="0.24791296"/>
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                           xFract="0.31849239"
                           y3="2.8703"
                           yFract="0.31998029"
                           z3="5.69269"
                           zFract="0.24934909"/>
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                           xFract="0.13836239"
                           y3="1.33255"
                           yFract="0.14855232"
                           z3="7.54285"
                           zFract="0.34707766"/>
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                           xFract="0.14281208"
                           y3="3.5808"
                           yFract="0.39918664"
                           z3="7.70439"
                           zFract="0.34707975"/>
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                           x3="4.82855"
                           xFract="0.39448911"
                           y3="1.30126"
                           yFract="0.14506412"
                           z3="7.7160"
                           zFract="0.34770015"/>
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                           xFract="0.38981535"
                           y3="3.5621"
                           yFract="0.39710197"
                           z3="7.95524"
                           zFract="0.35159621"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"
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                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           zFract="0.15000404"/>
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.14772"
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                           y3="7.35057"
                           yFract="0.81943961"
                           z3="5.83427"
                           zFract="0.24858804"/>
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                           yFract="0.57003826"
                           z3="5.79968"
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                           xFract="0.31952957"
                           y3="7.34632"
                           yFract="0.81896582"
                           z3="5.98648"
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                           y3="5.81047"
                           yFract="0.64774967"
                           z3="7.9543"
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                           xFract="0.14373961"
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                           yFract="0.89398723"
                           z3="7.99728"
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                           y3="5.80845"
                           yFract="0.64752448"
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                           yFract="0.89921563"
                           z3="8.13937"
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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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <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="1.06729"
                           xFract="0.06750479"
                           y3="0.64224"
                           yFract="0.07159675"
                           z3="5.38173"
                           zFract="0.24959408"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36041"
                           xFract="0.06781962"
                           y3="2.88754"
                           yFract="0.3219022"
                           z3="5.51144"
                           zFract="0.24822864"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63843"
                           xFract="0.31569632"
                           y3="0.64848"
                           yFract="0.07229238"
                           z3="5.50421"
                           zFract="0.24793948"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94439"
                           xFract="0.31854175"
                           y3="2.87056"
                           yFract="0.32000928"
                           z3="5.69346"
                           zFract="0.24938306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19845"
                           xFract="0.13859856"
                           y3="1.33103"
                           yFract="0.14838287"
                           z3="7.5457"
                           zFract="0.34721004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52997"
                           xFract="0.14243206"
                           y3="3.57981"
                           yFract="0.39907628"
                           z3="7.7111"
                           zFract="0.34741076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82628"
                           xFract="0.39433688"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.72102"
                           zFract="0.34794541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08438"
                           xFract="0.39020198"
                           y3="3.56452"
                           yFract="0.39737175"
                           z3="7.95047"
                           zFract="0.35135171"/>
                     <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="3.62691"
                           xFract="0.06495539"
                           y3="5.14375"
                           yFract="0.5734239"
                           z3="5.69155"
                           zFract="0.24929813"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92705"
                           xFract="0.06811952"
                           y3="7.34996"
                           yFract="0.81937161"
                           z3="5.83206"
                           zFract="0.24848693"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22647"
                           xFract="0.31796156"
                           y3="5.11276"
                           yFract="0.56996914"
                           z3="5.80059"
                           zFract="0.24699002"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52561"
                           xFract="0.31952301"
                           y3="7.34609"
                           yFract="0.81894018"
                           z3="5.98646"
                           zFract="0.24827512"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77254"
                           xFract="0.13842026"
                           y3="5.81503"
                           yFract="0.64825802"
                           z3="7.95444"
                           zFract="0.35156563"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09408"
                           xFract="0.14361802"
                           y3="8.02187"
                           yFract="0.89427596"
                           z3="7.99779"
                           zFract="0.34611057"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39546"
                           xFract="0.39206133"
                           y3="5.81327"
                           yFract="0.64806181"
                           z3="8.12381"
                           zFract="0.35198582"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66286"
                           xFract="0.38964172"
                           y3="8.06304"
                           yFract="0.89886558"
                           z3="8.13631"
                           zFract="0.34516073"/>
                     <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="6.23911"
                           xFract="0.56753186"
                           y3="0.64052"
                           yFract="0.071405"
                           z3="5.73917"
                           zFract="0.25152675"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50689"
                           xFract="0.56610135"
                           y3="2.87314"
                           yFract="0.32029689"
                           z3="5.83987"
                           zFract="0.2488878"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83925"
                           xFract="0.81798579"
                           y3="0.6565"
                           yFract="0.07318645"
                           z3="5.81736"
                           zFract="0.24768395"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09042"
                           xFract="0.81462593"
                           y3="2.89495"
                           yFract="0.32272827"
                           z3="5.98725"
                           zFract="0.24834547"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3899"
                           xFract="0.64200973"
                           y3="1.30254"
                           yFract="0.14520682"
                           z3="7.87753"
                           zFract="0.34792328"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68852"
                           xFract="0.64134799"
                           y3="3.5750"
                           yFract="0.39854006"
                           z3="8.02574"
                           zFract="0.34736888"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02946"
                           xFract="0.89553395"
                           y3="1.33185"
                           yFract="0.14847429"
                           z3="8.02327"
                           zFract="0.34712943"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26857"
                           xFract="0.8900765"
                           y3="3.58708"
                           yFract="0.39988674"
                           z3="8.09648"
                           zFract="0.3432393"/>
                     <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="8.83342"
                           xFract="0.56797925"
                           y3="5.14845"
                           yFract="0.57394785"
                           z3="6.01683"
                           zFract="0.24960365"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11605"
                           xFract="0.5670213"
                           y3="7.39841"
                           yFract="0.8247728"
                           z3="6.17268"
                           zFract="0.24949319"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39932"
                           xFract="0.81591804"
                           y3="5.15012"
                           yFract="0.57413403"
                           z3="6.14122"
                           zFract="0.24806187"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69126"
                           xFract="0.81646199"
                           y3="7.38924"
                           yFract="0.82375054"
                           z3="6.3242"
                           zFract="0.24922181"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95787"
                           xFract="0.64054681"
                           y3="5.79902"
                           yFract="0.64647323"
                           z3="8.20381"
                           zFract="0.34838773"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26617"
                           xFract="0.6415438"
                           y3="8.05846"
                           yFract="0.898355"
                           z3="8.37692"
                           zFract="0.34900116"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56387"
                           xFract="0.89199978"
                           y3="5.80721"
                           yFract="0.64738625"
                           z3="8.35026"
                           zFract="0.34775946"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87498"
                           xFract="0.89348552"
                           y3="8.06274"
                           yFract="0.89883214"
                           z3="8.44753"
                           zFract="0.34479549"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.36348"
                           xFract="0.25533827"
                           y3="1.25679"
                           yFract="0.14010662"
                           z3="9.7416"
                           zFract="0.44750811"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.61146"
                           xFract="0.76224087"
                           y3="1.26383"
                           yFract="0.14089144"
                           z3="10.0628"
                           zFract="0.44749769"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.10979"
                           xFract="0.71458582"
                           y3="6.47091"
                           yFract="0.72137535"
                           z3="10.37663"
                           zFract="0.44638929"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.02419"
                           xFract="0.21597565"
                           y3="6.5972"
                           yFract="0.73545412"
                           z3="8.89692"
                           zFract="0.39108521"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.38243"
                           xFract="0.47704827"
                           y3="4.26015"
                           yFract="0.4749204"
                           z3="8.90784"
                           zFract="0.391584"/>
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                           id="a70"
                           x3="4.68473"
                           xFract="0.21557389"
                           y3="4.2728"
                           yFract="0.47633062"
                           z3="8.72312"
                           zFract="0.39063764"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.31">
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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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                           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="1.06721"
                           xFract="0.06751205"
                           y3="0.64197"
                           yFract="0.07156665"
                           z3="5.38302"
                           zFract="0.24965558"/>
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                           x3="2.35991"
                           xFract="0.0677052"
                           y3="2.88873"
                           yFract="0.32203486"
                           z3="5.51076"
                           zFract="0.24819603"/>
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                           x3="3.63834"
                           xFract="0.31567873"
                           y3="0.64864"
                           yFract="0.07231022"
                           z3="5.50401"
                           zFract="0.24793004"/>
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                           x3="4.94478"
                           xFract="0.31856779"
                           y3="2.87077"
                           yFract="0.32003269"
                           z3="5.69217"
                           zFract="0.24932076"/>
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                           x3="2.19832"
                           xFract="0.13848549"
                           y3="1.33284"
                           yFract="0.14858465"
                           z3="7.54511"
                           zFract="0.34717958"/>
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                           xFract="0.14224733"
                           y3="3.57969"
                           yFract="0.3990629"
                           z3="7.70667"
                           zFract="0.3472078"/>
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                           x3="4.82776"
                           xFract="0.39440442"
                           y3="1.30141"
                           yFract="0.14508085"
                           z3="7.71829"
                           zFract="0.34781015"/>
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                           x3="6.08424"
                           xFract="0.39026397"
                           y3="3.56316"
                           yFract="0.39722014"
                           z3="7.95175"
                           zFract="0.35141474"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
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                           zFract="0.15000404"/>
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.14501"
                           yFract="0.57356436"
                           z3="5.68993"
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                           y3="7.35014"
                           yFract="0.81939168"
                           z3="5.83241"
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                           xFract="0.31795981"
                           y3="5.11307"
                           yFract="0.5700037"
                           z3="5.79968"
                           zFract="0.24694613"/>
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                           xFract="0.31958669"
                           y3="7.34604"
                           yFract="0.81893461"
                           z3="5.98696"
                           zFract="0.24829696"/>
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                           xFract="0.13847856"
                           y3="5.81398"
                           yFract="0.64814096"
                           z3="7.9541"
                           zFract="0.35155135"/>
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                           xFract="0.14364396"
                           y3="8.02149"
                           yFract="0.8942336"
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                           zFract="0.34611814"/>
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                           y3="5.8104"
                           yFract="0.64774187"
                           z3="8.12352"
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                           xFract="0.38955949"
                           y3="8.06372"
                           yFract="0.89894139"
                           z3="8.13807"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <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="1.06696"
                           xFract="0.06753286"
                           y3="0.64116"
                           yFract="0.07147635"
                           z3="5.3869"
                           zFract="0.24984059"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35842"
                           xFract="0.06736293"
                           y3="2.8923"
                           yFract="0.32243284"
                           z3="5.50872"
                           zFract="0.24809818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63806"
                           xFract="0.31562612"
                           y3="0.6491"
                           yFract="0.0723615"
                           z3="5.5034"
                           zFract="0.24790132"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94597"
                           xFract="0.31864617"
                           y3="2.87143"
                           yFract="0.32010626"
                           z3="5.68833"
                           zFract="0.24913517"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19792"
                           xFract="0.13814473"
                           y3="1.33828"
                           yFract="0.1491911"
                           z3="7.54334"
                           zFract="0.34708819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52206"
                           xFract="0.1416941"
                           y3="3.57933"
                           yFract="0.39902277"
                           z3="7.69339"
                           zFract="0.34659937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83218"
                           xFract="0.39460566"
                           y3="1.30548"
                           yFract="0.14553457"
                           z3="7.71008"
                           zFract="0.34740351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0838"
                           xFract="0.39044745"
                           y3="3.55909"
                           yFract="0.39676642"
                           z3="7.95562"
                           zFract="0.35160527"/>
                     <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="3.62502"
                           xFract="0.06449282"
                           y3="5.14879"
                           yFract="0.57398576"
                           z3="5.68509"
                           zFract="0.24899058"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92587"
                           xFract="0.06796548"
                           y3="7.35068"
                           yFract="0.81945188"
                           z3="5.83347"
                           zFract="0.24855562"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22713"
                           xFract="0.31795705"
                           y3="5.11399"
                           yFract="0.57010626"
                           z3="5.79695"
                           zFract="0.24681443"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52815"
                           xFract="0.31977909"
                           y3="7.3459"
                           yFract="0.818919"
                           z3="5.98847"
                           zFract="0.24836288"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77256"
                           xFract="0.13865598"
                           y3="5.81082"
                           yFract="0.64778869"
                           z3="7.95309"
                           zFract="0.35150895"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09429"
                           xFract="0.14372384"
                           y3="8.02033"
                           yFract="0.89410428"
                           z3="7.99836"
                           zFract="0.34613942"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39056"
                           xFract="0.3922235"
                           y3="5.80182"
                           yFract="0.64678537"
                           z3="8.12265"
                           zFract="0.35196439"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66104"
                           xFract="0.38931364"
                           y3="8.06578"
                           yFract="0.89917104"
                           z3="8.14336"
                           zFract="0.34549381"/>
                     <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="6.2401"
                           xFract="0.56759257"
                           y3="0.64115"
                           yFract="0.07147523"
                           z3="5.73444"
                           zFract="0.25129982"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50656"
                           xFract="0.56594173"
                           y3="2.87544"
                           yFract="0.3205533"
                           z3="5.83626"
                           zFract="0.2487147"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83908"
                           xFract="0.81774834"
                           y3="0.66048"
                           yFract="0.07363014"
                           z3="5.81878"
                           zFract="0.24774475"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09249"
                           xFract="0.81478605"
                           y3="2.89567"
                           yFract="0.32280853"
                           z3="5.98826"
                           zFract="0.24838592"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38833"
                           xFract="0.64156365"
                           y3="1.30784"
                           yFract="0.14579766"
                           z3="7.87019"
                           zFract="0.34757288"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68761"
                           xFract="0.6411634"
                           y3="3.57674"
                           yFract="0.39873404"
                           z3="8.01108"
                           zFract="0.34667739"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02632"
                           xFract="0.89478451"
                           y3="1.33988"
                           yFract="0.14936947"
                           z3="8.02283"
                           zFract="0.34710433"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26733"
                           xFract="0.88995497"
                           y3="3.58711"
                           yFract="0.39989008"
                           z3="8.09336"
                           zFract="0.34309572"/>
                     <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="8.83116"
                           xFract="0.56742816"
                           y3="5.15444"
                           yFract="0.57461562"
                           z3="6.01057"
                           zFract="0.24930501"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11385"
                           xFract="0.56673034"
                           y3="7.39982"
                           yFract="0.82492999"
                           z3="6.17215"
                           zFract="0.24947219"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39971"
                           xFract="0.81570141"
                           y3="5.1547"
                           yFract="0.5746446"
                           z3="6.13942"
                           zFract="0.24796822"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69543"
                           xFract="0.8167257"
                           y3="7.39175"
                           yFract="0.82403035"
                           z3="6.32344"
                           zFract="0.24916975"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95424"
                           xFract="0.64017148"
                           y3="5.79946"
                           yFract="0.64652228"
                           z3="8.19983"
                           zFract="0.34820981"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26675"
                           xFract="0.64139107"
                           y3="8.06222"
                           yFract="0.89877417"
                           z3="8.37061"
                           zFract="0.34869569"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56332"
                           xFract="0.89172782"
                           y3="5.81115"
                           yFract="0.64782548"
                           z3="8.34708"
                           zFract="0.34760453"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87586"
                           xFract="0.89333347"
                           y3="8.06701"
                           yFract="0.89930816"
                           z3="8.4538"
                           zFract="0.34508145"/>
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                           x3="3.38987"
                           xFract="0.26410985"
                           y3="1.14477"
                           yFract="0.12761866"
                           z3="9.73539"
                           zFract="0.44732625"/>
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                           id="a66"
                           x3="8.59008"
                           xFract="0.76620486"
                           y3="1.15523"
                           yFract="0.12878474"
                           z3="10.05456"
                           zFract="0.44735225"/>
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                           x3="11.10595"
                           xFract="0.71383535"
                           y3="6.47774"
                           yFract="0.72213675"
                           z3="10.37456"
                           zFract="0.44629136"/>
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                           id="a68"
                           x3="6.02172"
                           xFract="0.21588682"
                           y3="6.5945"
                           yFract="0.73515313"
                           z3="8.89433"
                           zFract="0.39097473"/>
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                           x3="7.39442"
                           xFract="0.47912576"
                           y3="4.24361"
                           yFract="0.47307653"
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                           zFract="0.39176892"/>
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                           xFract="0.21493417"
                           y3="4.25807"
                           yFract="0.47468853"
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a60 a62" 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 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.33">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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="1.06646"
                           xFract="0.06757393"
                           y3="0.63955"
                           yFract="0.07129687"
                           z3="5.39466"
                           zFract="0.25021061"/>
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                           id="a10"
                           x3="2.35543"
                           xFract="0.06667741"
                           y3="2.89944"
                           yFract="0.32322881"
                           z3="5.50464"
                           zFract="0.24790252"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6375"
                           xFract="0.31551979"
                           y3="0.65004"
                           yFract="0.07246629"
                           z3="5.50219"
                           zFract="0.24784432"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94833"
                           xFract="0.318801"
                           y3="2.87275"
                           yFract="0.32025342"
                           z3="5.68065"
                           zFract="0.24876405"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19711"
                           xFract="0.13746281"
                           y3="1.34915"
                           yFract="0.15040289"
                           z3="7.53979"
                           zFract="0.34690499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5102"
                           xFract="0.14058709"
                           y3="3.57862"
                           yFract="0.39894362"
                           z3="7.66682"
                           zFract="0.34538201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84103"
                           xFract="0.39500856"
                           y3="1.31363"
                           yFract="0.14644313"
                           z3="7.69368"
                           zFract="0.3465911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08292"
                           xFract="0.39081497"
                           y3="3.55094"
                           yFract="0.39585786"
                           z3="7.96336"
                           zFract="0.35198636"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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="3.6222"
                           xFract="0.0637993"
                           y3="5.15637"
                           yFract="0.57483077"
                           z3="5.67541"
                           zFract="0.24852965"/>
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                           id="a26"
                           x3="4.92411"
                           xFract="0.06773482"
                           y3="7.35177"
                           yFract="0.81957339"
                           z3="5.8356"
                           zFract="0.2486593"/>
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                           id="a27"
                           x3="6.22812"
                           xFract="0.31795113"
                           y3="5.11582"
                           yFract="0.57031027"
                           z3="5.79149"
                           zFract="0.24655108"/>
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                           x3="7.53197"
                           xFract="0.32016446"
                           y3="7.34561"
                           yFract="0.81888667"
                           z3="5.99149"
                           zFract="0.24849473"/>
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                           id="a29"
                           x3="4.7726"
                           xFract="0.1390108"
                           y3="5.8045"
                           yFract="0.64708414"
                           z3="7.95107"
                           zFract="0.35142414"/>
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                           x3="6.09462"
                           xFract="0.14388401"
                           y3="8.01802"
                           yFract="0.89384676"
                           z3="7.99921"
                           zFract="0.3461824"/>
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                           id="a31"
                           x3="7.3832"
                           xFract="0.39246608"
                           y3="5.78464"
                           yFract="0.64487015"
                           z3="8.1209"
                           zFract="0.35193181"/>
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                           x3="8.65831"
                           xFract="0.3888204"
                           y3="8.06991"
                           yFract="0.89963145"
                           z3="8.15394"
                           zFract="0.34599363"/>
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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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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="2.18366"
                           yFract="0.24343384"
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.06547"
                           xFract="0.0676576"
                           y3="0.63632"
                           yFract="0.07093679"
                           z3="5.41018"
                           zFract="0.25095062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34946"
                           xFract="0.06530734"
                           y3="2.91372"
                           yFract="0.32482074"
                           z3="5.49649"
                           zFract="0.24751162"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63638"
                           xFract="0.31530824"
                           y3="0.6519"
                           yFract="0.07267364"
                           z3="5.49976"
                           zFract="0.24772987"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95306"
                           xFract="0.31911218"
                           y3="2.87538"
                           yFract="0.32054661"
                           z3="5.66528"
                           zFract="0.24802132"/>
                     <atom elementType="Cu"
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                           x3="2.19551"
                           xFract="0.13610145"
                           y3="1.37088"
                           yFract="0.15282534"
                           z3="7.53269"
                           zFract="0.34653856"/>
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                           x3="3.48649"
                           xFract="0.13837458"
                           y3="3.57719"
                           yFract="0.3987842"
                           z3="7.61369"
                           zFract="0.34294775"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85873"
                           xFract="0.39581437"
                           y3="1.32993"
                           yFract="0.14826025"
                           z3="7.66086"
                           zFract="0.34496536"/>
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                           id="a16"
                           x3="6.08117"
                           xFract="0.39155151"
                           y3="3.53463"
                           yFract="0.39403962"
                           z3="7.97883"
                           zFract="0.35274806"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           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="3.61655"
                           xFract="0.06241241"
                           y3="5.17151"
                           yFract="0.57651858"
                           z3="5.65605"
                           zFract="0.24760785"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92059"
                           xFract="0.06727461"
                           y3="7.35393"
                           yFract="0.81981419"
                           z3="5.83985"
                           zFract="0.24886624"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2301"
                           xFract="0.31793817"
                           y3="5.1195"
                           yFract="0.57072052"
                           z3="5.78056"
                           zFract="0.24602388"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5396"
                           xFract="0.32093366"
                           y3="7.34504"
                           yFract="0.81882313"
                           z3="5.99753"
                           zFract="0.24875845"/>
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                           id="a29"
                           x3="4.77267"
                           xFract="0.13971948"
                           y3="5.79186"
                           yFract="0.64567503"
                           z3="7.94702"
                           zFract="0.3512541"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09527"
                           xFract="0.1442034"
                           y3="8.0134"
                           yFract="0.89333173"
                           z3="8.0009"
                           zFract="0.34626792"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36849"
                           xFract="0.39295163"
                           y3="5.75029"
                           yFract="0.64104082"
                           z3="8.11742"
                           zFract="0.35186754"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65285"
                           xFract="0.38783448"
                           y3="8.07816"
                           yFract="0.90055116"
                           z3="8.17511"
                           zFract="0.34699377"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.24457"
                           xFract="0.56786696"
                           y3="0.64399"
                           yFract="0.07179184"
                           z3="5.71318"
                           zFract="0.25027978"/>
                     <atom elementType="Cu"
                           id="a42"
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                           xFract="0.56522128"
                           y3="2.88582"
                           yFract="0.32171046"
                           z3="5.82002"
                           zFract="0.24793595"/>
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                           xFract="0.81667742"
                           y3="0.67839"
                           yFract="0.07562674"
                           z3="5.82516"
                           zFract="0.24801793"/>
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                           id="a44"
                           x3="10.1018"
                           xFract="0.81550441"
                           y3="2.89894"
                           yFract="0.32317307"
                           z3="5.9928"
                           zFract="0.24856765"/>
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                           xFract="0.63955277"
                           y3="1.33171"
                           yFract="0.14845868"
                           z3="7.83719"
                           zFract="0.34599754"/>
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                           xFract="0.64033352"
                           y3="3.58453"
                           yFract="0.39960246"
                           z3="7.94512"
                           zFract="0.34356625"/>
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                           xFract="0.89140718"
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                           yFract="0.15340169"
                           z3="8.02086"
                           zFract="0.3469919"/>
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                           z3="8.07933"
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                           xFract="0.66843401"
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                           y3="8.23857"
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                           z3="2.0652"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           y3="8.91134"
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                           z3="4.28107"
                           zFract="0.15000385"/>
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                           xFract="0.99343294"
                           y3="6.66878"
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                           z3="4.28107"
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                           y3="7.40618"
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                           zFract="0.24754675"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.35">
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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="1.06623"
                           xFract="0.06759446"
                           y3="0.63878"
                           yFract="0.07121103"
                           z3="5.39834"
                           zFract="0.25038607"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35401"
                           xFract="0.06635189"
                           y3="2.90283"
                           yFract="0.32360673"
                           z3="5.5027"
                           zFract="0.24780948"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63723"
                           xFract="0.31546926"
                           y3="0.65048"
                           yFract="0.07251534"
                           z3="5.50161"
                           zFract="0.24781701"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94946"
                           xFract="0.31887525"
                           y3="2.87338"
                           yFract="0.32032365"
                           z3="5.6770"
                           zFract="0.24858764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19673"
                           xFract="0.13713954"
                           y3="1.35431"
                           yFract="0.15097812"
                           z3="7.53811"
                           zFract="0.34681826"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50457"
                           xFract="0.14006175"
                           y3="3.57828"
                           yFract="0.39890571"
                           z3="7.65421"
                           zFract="0.34480427"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84524"
                           xFract="0.39520062"
                           y3="1.3175"
                           yFract="0.14687455"
                           z3="7.68589"
                           zFract="0.3462052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08251"
                           xFract="0.39099079"
                           y3="3.54706"
                           yFract="0.39542532"
                           z3="7.96703"
                           zFract="0.35216706"/>
                     <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"/>
                     <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="3.62086"
                           xFract="0.06347041"
                           y3="5.15996"
                           yFract="0.57523099"
                           z3="5.67082"
                           zFract="0.2483111"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92328"
                           xFract="0.06762626"
                           y3="7.35228"
                           yFract="0.81963024"
                           z3="5.83661"
                           zFract="0.24870847"/>
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                           id="a27"
                           x3="6.22859"
                           xFract="0.31794769"
                           y3="5.1167"
                           yFract="0.57040837"
                           z3="5.78889"
                           zFract="0.24642567"/>
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                           id="a28"
                           x3="7.53378"
                           xFract="0.32034664"
                           y3="7.34548"
                           yFract="0.81887218"
                           z3="5.99292"
                           zFract="0.24855715"/>
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                           id="a29"
                           x3="4.77261"
                           xFract="0.13917836"
                           y3="5.8015"
                           yFract="0.6467497"
                           z3="7.95011"
                           zFract="0.35138386"/>
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                           id="a30"
                           x3="6.09478"
                           xFract="0.14396056"
                           y3="8.01692"
                           yFract="0.89372414"
                           z3="7.99961"
                           zFract="0.34620263"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37971"
                           xFract="0.39258129"
                           y3="5.77649"
                           yFract="0.64396159"
                           z3="8.12008"
                           zFract="0.35191683"/>
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                           x3="8.65702"
                           xFract="0.38858686"
                           y3="8.07187"
                           yFract="0.89984995"
                           z3="8.15897"
                           zFract="0.34623125"/>
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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"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2423"
                           xFract="0.56772805"
                           y3="0.64254"
                           yFract="0.07163019"
                           z3="5.72399"
                           zFract="0.25079844"/>
                     <atom elementType="Cu"
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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="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="a60 a62" 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 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.37">
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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="1.06268"
                           xFract="0.06778218"
                           y3="0.62922"
                           yFract="0.07014528"
                           z3="5.39884"
                           zFract="0.25043585"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36114"
                           xFract="0.06702945"
                           y3="2.90304"
                           yFract="0.32363014"
                           z3="5.50156"
                           zFract="0.24773481"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64026"
                           xFract="0.3156572"
                           y3="0.65237"
                           yFract="0.07272604"
                           z3="5.50179"
                           zFract="0.2478136"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9545"
                           xFract="0.3189776"
                           y3="2.88031"
                           yFract="0.3210962"
                           z3="5.66492"
                           zFract="0.24799195"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20693"
                           xFract="0.13743582"
                           y3="1.36673"
                           yFract="0.1523627"
                           z3="7.5522"
                           zFract="0.34743242"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48897"
                           xFract="0.13808288"
                           y3="3.58676"
                           yFract="0.39985106"
                           z3="7.63165"
                           zFract="0.34377142"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83695"
                           xFract="0.39347412"
                           y3="1.33416"
                           yFract="0.14873181"
                           z3="7.67551"
                           zFract="0.34571188"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08115"
                           xFract="0.39096373"
                           y3="3.54518"
                           yFract="0.39521574"
                           z3="7.97295"
                           zFract="0.35245325"/>
                     <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="3.62546"
                           xFract="0.06381512"
                           y3="5.16176"
                           yFract="0.57543165"
                           z3="5.66929"
                           zFract="0.24822268"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91935"
                           xFract="0.06698038"
                           y3="7.35707"
                           yFract="0.82016423"
                           z3="5.83802"
                           zFract="0.24877829"/>
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                           id="a27"
                           x3="6.22687"
                           xFract="0.31774867"
                           y3="5.11729"
                           yFract="0.57047415"
                           z3="5.78958"
                           zFract="0.24646218"/>
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                           id="a28"
                           x3="7.5361"
                           xFract="0.32025215"
                           y3="7.35122"
                           yFract="0.81951208"
                           z3="6.00535"
                           zFract="0.24912694"/>
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                           id="a29"
                           x3="4.77063"
                           xFract="0.13980327"
                           y3="5.7868"
                           yFract="0.64511094"
                           z3="7.94919"
                           zFract="0.35137075"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09691"
                           xFract="0.14397932"
                           y3="8.02029"
                           yFract="0.89409982"
                           z3="8.0018"
                           zFract="0.34629412"/>
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                           id="a31"
                           x3="7.37007"
                           xFract="0.39221531"
                           y3="5.7663"
                           yFract="0.64282561"
                           z3="8.11857"
                           zFract="0.35189047"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65162"
                           xFract="0.38794381"
                           y3="8.07405"
                           yFract="0.90009297"
                           z3="8.18197"
                           zFract="0.34732763"/>
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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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                           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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                           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="6.24311"
                           xFract="0.56797905"
                           y3="0.63943"
                           yFract="0.07128349"
                           z3="5.70377"
                           zFract="0.24984793"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50242"
                           xFract="0.56484906"
                           y3="2.88791"
                           yFract="0.32194345"
                           z3="5.82623"
                           zFract="0.24823291"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83676"
                           xFract="0.81715647"
                           y3="0.6671"
                           yFract="0.07436813"
                           z3="5.82457"
                           zFract="0.24801338"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09306"
                           xFract="0.81473675"
                           y3="2.89755"
                           yFract="0.32301811"
                           z3="5.98282"
                           zFract="0.24812464"/>
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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="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="a60 a62" 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 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.39">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.06262"
                           xFract="0.06771363"
                           y3="0.63035"
                           yFract="0.07027125"
                           z3="5.39704"
                           zFract="0.25034927"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36184"
                           xFract="0.06737866"
                           y3="2.89797"
                           yFract="0.32306493"
                           z3="5.5028"
                           zFract="0.24779972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64039"
                           xFract="0.31571586"
                           y3="0.65154"
                           yFract="0.07263351"
                           z3="5.50338"
                           zFract="0.24788958"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95373"
                           xFract="0.31892372"
                           y3="2.87994"
                           yFract="0.32105496"
                           z3="5.66842"
                           zFract="0.24815982"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.13753491"
                           y3="1.36317"
                           yFract="0.15196583"
                           z3="7.55448"
                           zFract="0.34754881"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49553"
                           xFract="0.13860593"
                           y3="3.58876"
                           yFract="0.40007402"
                           z3="7.64346"
                           zFract="0.34430599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83296"
                           xFract="0.39309009"
                           y3="1.33413"
                           yFract="0.14872846"
                           z3="7.67985"
                           zFract="0.34592807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07877"
                           xFract="0.39055264"
                           y3="3.54844"
                           yFract="0.39557916"
                           z3="7.97128"
                           zFract="0.35237594"/>
                     <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="3.6268"
                           xFract="0.06401684"
                           y3="5.16046"
                           yFract="0.57528673"
                           z3="5.67271"
                           zFract="0.24838224"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91875"
                           xFract="0.06691794"
                           y3="7.35715"
                           yFract="0.82017315"
                           z3="5.8396"
                           zFract="0.24885438"/>
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                           id="a27"
                           x3="6.22587"
                           xFract="0.3176048"
                           y3="5.11814"
                           yFract="0.5705689"
                           z3="5.79281"
                           zFract="0.24661594"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.53468"
                           xFract="0.32005991"
                           y3="7.35221"
                           yFract="0.81962244"
                           z3="6.0064"
                           zFract="0.24917889"/>
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                           id="a29"
                           x3="4.7712"
                           xFract="0.13979951"
                           y3="5.78786"
                           yFract="0.64522911"
                           z3="7.95125"
                           zFract="0.35146446"/>
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                           x3="6.0958"
                           xFract="0.14387758"
                           y3="8.02019"
                           yFract="0.89408868"
                           z3="8.00304"
                           zFract="0.34635595"/>
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                           x3="7.37171"
                           xFract="0.39197679"
                           y3="5.77345"
                           yFract="0.64362269"
                           z3="8.11997"
                           zFract="0.3519398"/>
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                           id="a32"
                           x3="8.65184"
                           xFract="0.3881028"
                           y3="8.07157"
                           yFract="0.8998165"
                           z3="8.18218"
                           zFract="0.34734104"/>
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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"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.24202"
                           xFract="0.56792588"
                           y3="0.63849"
                           yFract="0.0711787"
                           z3="5.70649"
                           zFract="0.24998089"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5017"
                           xFract="0.5649033"
                           y3="2.88568"
                           yFract="0.32169485"
                           z3="5.82788"
                           zFract="0.24831651"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8367"
                           xFract="0.81733447"
                           y3="0.66379"
                           yFract="0.07399913"
                           z3="5.82453"
                           zFract="0.2480172"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09204"
                           xFract="0.81472866"
                           y3="2.89592"
                           yFract="0.3228364"
                           z3="5.9834"
                           zFract="0.24815765"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39219"
                           xFract="0.64027195"
                           y3="1.33782"
                           yFract="0.14913982"
                           z3="7.85066"
                           zFract="0.34659084"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68252"
                           xFract="0.6401616"
                           y3="3.58592"
                           yFract="0.39975742"
                           z3="7.96638"
                           zFract="0.34456916"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00479"
                           xFract="0.8913106"
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                           yFract="0.15216538"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 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 a60" order="S"/>
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                     <bond atomRefs2="a54 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"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</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>
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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="1.06136"
                           xFract="0.06756184"
                           y3="0.63089"
                           yFract="0.07033145"
                           z3="5.39171"
                           zFract="0.2501007"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36615"
                           xFract="0.06865046"
                           y3="2.88257"
                           yFract="0.32134815"
                           z3="5.50621"
                           zFract="0.24797378"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64173"
                           xFract="0.31595423"
                           y3="0.64958"
                           yFract="0.07241501"
                           z3="5.50828"
                           zFract="0.24812002"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95293"
                           xFract="0.31879141"
                           y3="2.88093"
                           yFract="0.32116532"
                           z3="5.67537"
                           zFract="0.24848816"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20596"
                           xFract="0.13793013"
                           y3="1.35614"
                           yFract="0.15118213"
                           z3="7.56575"
                           zFract="0.34809179"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51074"
                           xFract="0.13959419"
                           y3="3.59744"
                           yFract="0.40104167"
                           z3="7.67252"
                           zFract="0.34561777"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81825"
                           xFract="0.39138828"
                           y3="1.33917"
                           yFract="0.14929032"
                           z3="7.68988"
                           zFract="0.34643501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07112"
                           xFract="0.38929227"
                           y3="3.55782"
                           yFract="0.39662484"
                           z3="7.9680"
                           zFract="0.3522277"/>
                     <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="3.63231"
                           xFract="0.06473937"
                           y3="5.15704"
                           yFract="0.57490547"
                           z3="5.68267"
                           zFract="0.24884166"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9157"
                           xFract="0.06652704"
                           y3="7.35888"
                           yFract="0.82036601"
                           z3="5.84486"
                           zFract="0.2491083"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22232"
                           xFract="0.31710671"
                           y3="5.12093"
                           yFract="0.57087993"
                           z3="5.80287"
                           zFract="0.24709585"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.53106"
                           xFract="0.31944566"
                           y3="7.35697"
                           yFract="0.82015308"
                           z3="6.01342"
                           zFract="0.24951238"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77235"
                           xFract="0.13998286"
                           y3="5.78656"
                           yFract="0.64508419"
                           z3="7.95724"
                           zFract="0.35174574"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09304"
                           xFract="0.14356858"
                           y3="8.02095"
                           yFract="0.8941734"
                           z3="8.0075"
                           zFract="0.34657293"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37374"
                           xFract="0.39113515"
                           y3="5.79214"
                           yFract="0.64570625"
                           z3="8.12376"
                           zFract="0.35208143"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65086"
                           xFract="0.38839012"
                           y3="8.06469"
                           yFract="0.89904952"
                           z3="8.18988"
                           zFract="0.34771841"/>
                     <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="6.23893"
                           xFract="0.56783876"
                           y3="0.63468"
                           yFract="0.07075396"
                           z3="5.7086"
                           zFract="0.25009566"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49848"
                           xFract="0.56484471"
                           y3="2.88113"
                           yFract="0.32118762"
                           z3="5.83227"
                           zFract="0.24854038"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83593"
                           xFract="0.81785867"
                           y3="0.65301"
                           yFract="0.07279738"
                           z3="5.82526"
                           zFract="0.24807184"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08769"
                           xFract="0.81457861"
                           y3="2.89105"
                           yFract="0.32229349"
                           z3="5.98281"
                           zFract="0.24815052"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39348"
                           xFract="0.64017786"
                           y3="1.34176"
                           yFract="0.14957905"
                           z3="7.85631"
                           zFract="0.34684694"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68844"
                           xFract="0.64066556"
                           y3="3.58715"
                           yFract="0.39989454"
                           z3="7.9829"
                           zFract="0.34532893"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00948"
                           xFract="0.8920455"
                           y3="1.35989"
                           yFract="0.15160018"
                           z3="8.04849"
                           zFract="0.34832937"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26993"
                           xFract="0.89046063"
                           y3="3.58253"
                           yFract="0.3993795"
                           z3="8.10156"
                           zFract="0.3434825"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</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>
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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="1.05999"
                           xFract="0.06742275"
                           y3="0.63101"
                           yFract="0.07034483"
                           z3="5.39224"
                           zFract="0.25012944"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37111"
                           xFract="0.06957583"
                           y3="2.87454"
                           yFract="0.32045296"
                           z3="5.5223"
                           zFract="0.24873152"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64358"
                           xFract="0.31642348"
                           y3="0.64435"
                           yFract="0.07183197"
                           z3="5.51258"
                           zFract="0.24832616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95051"
                           xFract="0.31864633"
                           y3="2.87933"
                           yFract="0.32098695"
                           z3="5.68405"
                           zFract="0.24890707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19934"
                           xFract="0.13731631"
                           y3="1.35567"
                           yFract="0.15112974"
                           z3="7.56755"
                           zFract="0.34819654"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49999"
                           xFract="0.13901262"
                           y3="3.5892"
                           yFract="0.40012307"
                           z3="7.6842"
                           zFract="0.34621326"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8178"
                           xFract="0.39104103"
                           y3="1.34464"
                           yFract="0.14990011"
                           z3="7.69354"
                           zFract="0.34659974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08425"
                           xFract="0.39031991"
                           y3="3.56217"
                           yFract="0.39710978"
                           z3="7.9614"
                           zFract="0.35187136"/>
                     <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="3.63152"
                           xFract="0.06502452"
                           y3="5.15053"
                           yFract="0.57417973"
                           z3="5.69188"
                           zFract="0.24928906"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91124"
                           xFract="0.06612646"
                           y3="7.35833"
                           yFract="0.8203047"
                           z3="5.84955"
                           zFract="0.24934322"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22344"
                           xFract="0.31702117"
                           y3="5.12442"
                           yFract="0.571269"
                           z3="5.8074"
                           zFract="0.24730037"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52945"
                           xFract="0.3192506"
                           y3="7.35768"
                           yFract="0.82023223"
                           z3="6.01499"
                           zFract="0.24958986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77748"
                           xFract="0.13954971"
                           y3="5.80329"
                           yFract="0.64694925"
                           z3="7.96327"
                           zFract="0.35198731"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08719"
                           xFract="0.14296089"
                           y3="8.02171"
                           yFract="0.89425812"
                           z3="8.01312"
                           zFract="0.34685353"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37882"
                           xFract="0.39110699"
                           y3="5.80149"
                           yFract="0.64674858"
                           z3="8.12985"
                           zFract="0.3523383"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65239"
                           xFract="0.38918718"
                           y3="8.0530"
                           yFract="0.89774633"
                           z3="8.19064"
                           zFract="0.34776935"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <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="6.23363"
                           xFract="0.56743251"
                           y3="0.63277"
                           yFract="0.07054103"
                           z3="5.71691"
                           zFract="0.25050596"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49743"
                           xFract="0.56504807"
                           y3="2.87564"
                           yFract="0.32057559"
                           z3="5.84005"
                           zFract="0.24891941"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8323"
                           xFract="0.81802144"
                           y3="0.64376"
                           yFract="0.0717662"
                           z3="5.82971"
                           zFract="0.24830758"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0833"
                           xFract="0.81465625"
                           y3="2.88201"
                           yFract="0.32128572"
                           z3="5.99048"
                           zFract="0.24853992"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38818"
                           xFract="0.63943175"
                           y3="1.34597"
                           yFract="0.15004838"
                           z3="7.85728"
                           zFract="0.34690093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6848"
                           xFract="0.6401943"
                           y3="3.5893"
                           yFract="0.40013422"
                           z3="8.00505"
                           zFract="0.34638021"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01799"
                           xFract="0.89308635"
                           y3="1.35596"
                           yFract="0.15116206"
                           z3="8.04837"
                           zFract="0.34830572"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2753"
                           xFract="0.89152448"
                           y3="3.57272"
                           yFract="0.39828589"
                           z3="8.10791"
                           zFract="0.34378279"/>
                     <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"
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                           xFract="0.91843372"
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</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="1.0596"
                           xFract="0.06738283"
                           y3="0.63105"
                           yFract="0.07034929"
                           z3="5.39238"
                           zFract="0.2501371"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37252"
                           xFract="0.0698393"
                           y3="2.87225"
                           yFract="0.32019768"
                           z3="5.52688"
                           zFract="0.24894722"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64411"
                           xFract="0.31655746"
                           y3="0.64286"
                           yFract="0.07166586"
                           z3="5.51381"
                           zFract="0.24838511"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94982"
                           xFract="0.31860462"
                           y3="2.87888"
                           yFract="0.32093679"
                           z3="5.68651"
                           zFract="0.24902581"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19746"
                           xFract="0.1371418"
                           y3="1.35554"
                           yFract="0.15111524"
                           z3="7.56807"
                           zFract="0.3482267"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49693"
                           xFract="0.13884677"
                           y3="3.58686"
                           yFract="0.39986221"
                           z3="7.68752"
                           zFract="0.34638253"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81767"
                           xFract="0.39094239"
                           y3="1.34619"
                           yFract="0.15007291"
                           z3="7.69457"
                           zFract="0.34664609"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08798"
                           xFract="0.39061161"
                           y3="3.56341"
                           yFract="0.39724801"
                           z3="7.95953"
                           zFract="0.35177035"/>
                     <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="3.63129"
                           xFract="0.06510502"
                           y3="5.14868"
                           yFract="0.57397349"
                           z3="5.6945"
                           zFract="0.24941635"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90997"
                           xFract="0.06601203"
                           y3="7.35818"
                           yFract="0.82028797"
                           z3="5.85088"
                           zFract="0.24940985"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22375"
                           xFract="0.3169956"
                           y3="5.12542"
                           yFract="0.57138048"
                           z3="5.80869"
                           zFract="0.24735863"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52899"
                           xFract="0.31919503"
                           y3="7.35788"
                           yFract="0.82025453"
                           z3="6.01544"
                           zFract="0.24961207"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77893"
                           xFract="0.13942555"
                           y3="5.80805"
                           yFract="0.64747989"
                           z3="7.96498"
                           zFract="0.3520558"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08553"
                           xFract="0.14278821"
                           y3="8.02193"
                           yFract="0.89428265"
                           z3="8.01472"
                           zFract="0.34693339"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38026"
                           xFract="0.39109847"
                           y3="5.80415"
                           yFract="0.64704512"
                           z3="8.13159"
                           zFract="0.35241174"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65282"
                           xFract="0.38941311"
                           y3="8.04968"
                           yFract="0.89737621"
                           z3="8.19086"
                           zFract="0.34778403"/>
                     <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="6.23213"
                           xFract="0.5673175"
                           y3="0.63223"
                           yFract="0.07048083"
                           z3="5.71927"
                           zFract="0.25062246"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49713"
                           xFract="0.5651057"
                           y3="2.87408"
                           yFract="0.32040168"
                           z3="5.84226"
                           zFract="0.24902708"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83127"
                           xFract="0.81806792"
                           y3="0.64113"
                           yFract="0.071473"
                           z3="5.83098"
                           zFract="0.24837483"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08205"
                           xFract="0.81467758"
                           y3="2.87945"
                           yFract="0.32100033"
                           z3="5.99266"
                           zFract="0.24865059"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38667"
                           xFract="0.63921915"
                           y3="1.34717"
                           yFract="0.15018216"
                           z3="7.85755"
                           zFract="0.34691602"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68376"
                           xFract="0.6400599"
                           y3="3.58991"
                           yFract="0.40020222"
                           z3="8.01134"
                           zFract="0.34667876"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02041"
                           xFract="0.89338247"
                           y3="1.35484"
                           yFract="0.15103721"
                           z3="8.04834"
                           zFract="0.34829919"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27683"
                           xFract="0.89182675"
                           y3="3.56994"
                           yFract="0.39797597"
                           z3="8.10972"
                           zFract="0.34386835"/>
                     <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="H3Br3Cu64">
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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="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.06033"
                           xFract="0.06783323"
                           y3="0.62421"
                           yFract="0.06958677"
                           z3="5.3945"
                           zFract="0.25024637"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37295"
                           xFract="0.0697126"
                           y3="2.87528"
                           yFract="0.32053546"
                           z3="5.53083"
                           zFract="0.24912716"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64281"
                           xFract="0.31686771"
                           y3="0.63501"
                           yFract="0.07079075"
                           z3="5.51398"
                           zFract="0.24840999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95043"
                           xFract="0.31864249"
                           y3="2.87926"
                           yFract="0.32097915"
                           z3="5.68751"
                           zFract="0.24907056"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19825"
                           xFract="0.13760022"
                           y3="1.34866"
                           yFract="0.15034826"
                           z3="7.56545"
                           zFract="0.34811238"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50772"
                           xFract="0.13996475"
                           y3="3.58551"
                           yFract="0.39971171"
                           z3="7.70791"
                           zFract="0.34731503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82104"
                           xFract="0.39143863"
                           y3="1.34312"
                           yFract="0.14973066"
                           z3="7.70369"
                           zFract="0.3470715"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08519"
                           xFract="0.3901148"
                           y3="3.5675"
                           yFract="0.39770396"
                           z3="7.95506"
                           zFract="0.35156081"/>
                     <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="3.62982"
                           xFract="0.06527612"
                           y3="5.14304"
                           yFract="0.57334475"
                           z3="5.6967"
                           zFract="0.24953374"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90752"
                           xFract="0.06604286"
                           y3="7.35336"
                           yFract="0.81975064"
                           z3="5.8476"
                           zFract="0.24927032"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22704"
                           xFract="0.31727531"
                           y3="5.12611"
                           yFract="0.5714574"
                           z3="5.8005"
                           zFract="0.24696183"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52574"
                           xFract="0.31916019"
                           y3="7.35285"
                           yFract="0.81969379"
                           z3="6.00922"
                           zFract="0.24933658"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78166"
                           xFract="0.13992656"
                           y3="5.80378"
                           yFract="0.64700387"
                           z3="7.97179"
                           zFract="0.35237614"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08565"
                           xFract="0.14262877"
                           y3="8.02501"
                           yFract="0.89462601"
                           z3="8.01917"
                           zFract="0.34713771"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38158"
                           xFract="0.39124217"
                           y3="5.80386"
                           yFract="0.64701279"
                           z3="8.13574"
                           zFract="0.35260409"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65702"
                           xFract="0.38993182"
                           y3="8.04765"
                           yFract="0.89714991"
                           z3="8.18601"
                           zFract="0.34754662"/>
                     <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="6.22965"
                           xFract="0.56727824"
                           y3="0.62862"
                           yFract="0.07007839"
                           z3="5.71841"
                           zFract="0.25059509"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50212"
                           xFract="0.56562249"
                           y3="2.87346"
                           yFract="0.32033257"
                           z3="5.84386"
                           zFract="0.24908915"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8229"
                           xFract="0.81749596"
                           y3="0.63686"
                           yFract="0.07099699"
                           z3="5.83615"
                           zFract="0.24864987"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07762"
                           xFract="0.81449314"
                           y3="2.87506"
                           yFract="0.32051093"
                           z3="6.00565"
                           zFract="0.24928318"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3896"
                           xFract="0.63992108"
                           y3="1.33963"
                           yFract="0.1493416"
                           z3="7.86493"
                           zFract="0.34726812"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68341"
                           xFract="0.64037369"
                           y3="3.58365"
                           yFract="0.39950436"
                           z3="8.02531"
                           zFract="0.34734891"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00894"
                           xFract="0.89235925"
                           y3="1.3533"
                           yFract="0.15086553"
                           z3="8.04176"
                           zFract="0.34802461"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27125"
                           xFract="0.89164388"
                           y3="3.56352"
                           yFract="0.39726027"
                           z3="8.11565"
                           zFract="0.34417478"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
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                  <formula concise="H3Br3Cu64">
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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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                           yFract="0.32098584"
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.05881"
                           xFract="0.06785511"
                           y3="0.62117"
                           yFract="0.06924787"
                           z3="5.39331"
                           zFract="0.25019973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37294"
                           xFract="0.06965333"
                           y3="2.87633"
                           yFract="0.32065251"
                           z3="5.53263"
                           zFract="0.2492103"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64238"
                           xFract="0.31689334"
                           y3="0.6338"
                           yFract="0.07065586"
                           z3="5.51344"
                           zFract="0.24838779"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95071"
                           xFract="0.31878284"
                           y3="2.87722"
                           yFract="0.32075173"
                           z3="5.68804"
                           zFract="0.24909815"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20245"
                           xFract="0.13813448"
                           y3="1.34635"
                           yFract="0.15009074"
                           z3="7.56562"
                           zFract="0.34811214"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51139"
                           xFract="0.14050665"
                           y3="3.58214"
                           yFract="0.39933603"
                           z3="7.71328"
                           zFract="0.34756327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81985"
                           xFract="0.39170898"
                           y3="1.33618"
                           yFract="0.148957"
                           z3="7.71253"
                           zFract="0.34750333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08856"
                           xFract="0.3906127"
                           y3="3.5644"
                           yFract="0.39735838"
                           z3="7.95324"
                           zFract="0.35147045"/>
                     <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="3.63079"
                           xFract="0.06555313"
                           y3="5.13974"
                           yFract="0.57297687"
                           z3="5.69859"
                           zFract="0.24962556"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9069"
                           xFract="0.0661634"
                           y3="7.35011"
                           yFract="0.81938833"
                           z3="5.84861"
                           zFract="0.24932515"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22636"
                           xFract="0.31734785"
                           y3="5.12362"
                           yFract="0.57117981"
                           z3="5.79767"
                           zFract="0.24683452"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52332"
                           xFract="0.31910341"
                           y3="7.34966"
                           yFract="0.81933817"
                           z3="6.00868"
                           zFract="0.24932343"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78493"
                           xFract="0.14000665"
                           y3="5.80803"
                           yFract="0.64747766"
                           z3="7.97363"
                           zFract="0.35244637"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08541"
                           xFract="0.14274718"
                           y3="8.02246"
                           yFract="0.89434173"
                           z3="8.01935"
                           zFract="0.34715115"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38006"
                           xFract="0.39096474"
                           y3="5.80621"
                           yFract="0.64727477"
                           z3="8.1359"
                           zFract="0.35261209"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66034"
                           xFract="0.39018889"
                           y3="8.0488"
                           yFract="0.89727811"
                           z3="8.18416"
                           zFract="0.34744789"/>
                     <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="6.22889"
                           xFract="0.56737914"
                           y3="0.62548"
                           yFract="0.06972835"
                           z3="5.71927"
                           zFract="0.25064308"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50261"
                           xFract="0.56569762"
                           y3="2.87296"
                           yFract="0.32027683"
                           z3="5.84548"
                           zFract="0.24916496"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82043"
                           xFract="0.81737936"
                           y3="0.63466"
                           yFract="0.07075173"
                           z3="5.83375"
                           zFract="0.24854751"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07786"
                           xFract="0.81457021"
                           y3="2.87409"
                           yFract="0.3204028"
                           z3="6.00558"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38828"
                           xFract="0.64002227"
                           y3="1.33551"
                           yFract="0.1488823"
                           z3="7.87101"
                           zFract="0.34756548"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67787"
                           xFract="0.63993424"
                           y3="3.58192"
                           yFract="0.3993115"
                           z3="8.03042"
                           zFract="0.34760871"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00252"
                           xFract="0.89188415"
                           y3="1.35068"
                           yFract="0.15057345"
                           z3="8.04023"
                           zFract="0.34797538"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27201"
                           xFract="0.89191115"
                           y3="3.56003"
                           yFract="0.39687121"
                           z3="8.1196"
                           zFract="0.34436465"/>
                     <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="8.81003"
                           xFract="0.5661864"
                           y3="5.14002"
                           yFract="0.57300808"
                           z3="6.01486"
                           zFract="0.24959234"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09348"
                           xFract="0.56661546"
                           y3="7.36643"
                           yFract="0.82120768"
                           z3="6.17343"
                           zFract="0.24964709"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39633"
                           xFract="0.81699397"
                           y3="5.12554"
                           yFract="0.57139385"
                           z3="6.13738"
                           zFract="0.24793049"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68511"
                           xFract="0.81710529"
                           y3="7.36695"
                           yFract="0.82126565"
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                  <formula concise="H3Br3Cu64">
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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="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.63385"
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                           z3="5.51319"
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                           yFract="0.32064917"
                           z3="5.68821"
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                           yFract="0.15003389"
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                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.05695"
                           xFract="0.06770586"
                           y3="0.62062"
                           yFract="0.06918655"
                           z3="5.39283"
                           zFract="0.25018338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37253"
                           xFract="0.06971032"
                           y3="2.87459"
                           yFract="0.32045854"
                           z3="5.53361"
                           zFract="0.2492606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64239"
                           xFract="0.31682489"
                           y3="0.63505"
                           yFract="0.07079521"
                           z3="5.51309"
                           zFract="0.24836917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9507"
                           xFract="0.31911061"
                           y3="2.8713"
                           yFract="0.32009177"
                           z3="5.69058"
                           zFract="0.24922782"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2042"
                           xFract="0.13830809"
                           y3="1.34627"
                           yFract="0.15008183"
                           z3="7.56613"
                           zFract="0.34813127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5165"
                           xFract="0.14109334"
                           y3="3.58047"
                           yFract="0.39914986"
                           z3="7.71348"
                           zFract="0.34756074"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8181"
                           xFract="0.39197074"
                           y3="1.32842"
                           yFract="0.14809191"
                           z3="7.72055"
                           zFract="0.34789948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08931"
                           xFract="0.39090344"
                           y3="3.56047"
                           yFract="0.39692026"
                           z3="7.95601"
                           zFract="0.35160546"/>
                     <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="3.63171"
                           xFract="0.06572703"
                           y3="5.13821"
                           yFract="0.5728063"
                           z3="5.70086"
                           zFract="0.24973249"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90655"
                           xFract="0.0662534"
                           y3="7.34788"
                           yFract="0.81913973"
                           z3="5.84972"
                           zFract="0.24938222"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22442"
                           xFract="0.31740855"
                           y3="5.11915"
                           yFract="0.5706815"
                           z3="5.79911"
                           zFract="0.24691548"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52322"
                           xFract="0.31920647"
                           y3="7.34763"
                           yFract="0.81911186"
                           z3="6.01034"
                           zFract="0.24940538"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78661"
                           xFract="0.14020125"
                           y3="5.80745"
                           yFract="0.647413"
                           z3="7.9744"
                           zFract="0.35247879"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08564"
                           xFract="0.14270388"
                           y3="8.02364"
                           yFract="0.89447328"
                           z3="8.01575"
                           zFract="0.34697878"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37985"
                           xFract="0.39085115"
                           y3="5.80789"
                           yFract="0.64746205"
                           z3="8.13413"
                           zFract="0.35252644"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66222"
                           xFract="0.39033175"
                           y3="8.0495"
                           yFract="0.89735615"
                           z3="8.18377"
                           zFract="0.34742291"/>
                     <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="6.22807"
                           xFract="0.56744425"
                           y3="0.62288"
                           yFract="0.0694385"
                           z3="5.72476"
                           zFract="0.25090864"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50161"
                           xFract="0.56576311"
                           y3="2.87004"
                           yFract="0.31995131"
                           z3="5.84703"
                           zFract="0.2492458"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8206"
                           xFract="0.817433"
                           y3="0.63399"
                           yFract="0.07067704"
                           z3="5.82953"
                           zFract="0.24834917"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07969"
                           xFract="0.81477431"
                           y3="2.8736"
                           yFract="0.32034817"
                           z3="6.00302"
                           zFract="0.24915564"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38548"
                           xFract="0.64007591"
                           y3="1.32967"
                           yFract="0.14823126"
                           z3="7.87712"
                           zFract="0.34787139"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67528"
                           xFract="0.63972497"
                           y3="3.58118"
                           yFract="0.39922901"
                           z3="8.02878"
                           zFract="0.3475401"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00086"
                           xFract="0.89186585"
                           y3="1.34812"
                           yFract="0.15028806"
                           z3="8.04065"
                           zFract="0.34800424"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27389"
                           xFract="0.89230889"
                           y3="3.55614"
                           yFract="0.39643755"
                           z3="8.12077"
                           zFract="0.34442089"/>
                     <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="8.81083"
                           xFract="0.56638423"
                           y3="5.13785"
                           yFract="0.57276617"
                           z3="6.01689"
                           zFract="0.24968937"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09352"
                           xFract="0.56667431"
                           y3="7.36544"
                           yFract="0.82109732"
                           z3="6.17513"
                           zFract="0.24972878"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39535"
                           xFract="0.81698753"
                           y3="5.12395"
                           yFract="0.5712166"
                           z3="6.13779"
                           zFract="0.2479553"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68412"
                           xFract="0.81705679"
                           y3="7.3661"
                           yFract="0.82117089"
                           z3="6.33558"
                           zFract="0.24981762"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95391"
                           xFract="0.64103308"
                           y3="5.78337"
                           yFract="0.64472857"
                           z3="8.19171"
                           zFract="0.34785478"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64101342"
                           y3="8.05318"
                           yFract="0.89776639"
                           z3="8.35813"
                           zFract="0.34814862"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57204"
                           xFract="0.89399844"
                           y3="5.78544"
                           yFract="0.64495933"
                           z3="8.35681"
                           zFract="0.34808107"/>
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                  <formula concise="H3Br3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</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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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.32036713"
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                           yFract="0.07085095"
                           z3="5.51305"
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                           yFract="0.31986212"
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                           yFract="0.39913648"
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                           yFract="0.14786561"
                           z3="7.72253"
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                           yFract="0.39681658"
                           z3="7.95736"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.05554"
                           xFract="0.06754957"
                           y3="0.62098"
                           yFract="0.06922669"
                           z3="5.39308"
                           zFract="0.25019863"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37206"
                           xFract="0.06980149"
                           y3="2.87213"
                           yFract="0.3201843"
                           z3="5.53419"
                           zFract="0.24929341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31675472"
                           y3="0.63654"
                           yFract="0.07096131"
                           z3="5.51296"
                           zFract="0.24836018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95058"
                           xFract="0.3194422"
                           y3="2.86512"
                           yFract="0.31940283"
                           z3="5.69352"
                           zFract="0.24937711"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20414"
                           xFract="0.13827286"
                           y3="1.3468"
                           yFract="0.15014091"
                           z3="7.56644"
                           zFract="0.34814517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52182"
                           xFract="0.14162703"
                           y3="3.58012"
                           yFract="0.39911084"
                           z3="7.71267"
                           zFract="0.34750778"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81691"
                           xFract="0.3921939"
                           y3="1.32233"
                           yFract="0.147413"
                           z3="7.7265"
                           zFract="0.34819362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08814"
                           xFract="0.39094472"
                           y3="3.55769"
                           yFract="0.39661035"
                           z3="7.96004"
                           zFract="0.35180349"/>
                     <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="3.63217"
                           xFract="0.06580481"
                           y3="5.13761"
                           yFract="0.57273941"
                           z3="5.70285"
                           zFract="0.249826"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90622"
                           xFract="0.0662998"
                           y3="7.34647"
                           yFract="0.81898255"
                           z3="5.85025"
                           zFract="0.24941052"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22269"
                           xFract="0.31746955"
                           y3="5.11504"
                           yFract="0.57022332"
                           z3="5.80168"
                           zFract="0.24704851"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52412"
                           xFract="0.31936177"
                           y3="7.3464"
                           yFract="0.81897474"
                           z3="6.01213"
                           zFract="0.24948923"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78714"
                           xFract="0.1404424"
                           y3="5.80403"
                           yFract="0.64703174"
                           z3="7.97499"
                           zFract="0.35251079"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08606"
                           xFract="0.14256956"
                           y3="8.02679"
                           yFract="0.89482444"
                           z3="8.01161"
                           zFract="0.34677711"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38055"
                           xFract="0.3908755"
                           y3="5.80867"
                           yFract="0.64754901"
                           z3="8.13223"
                           zFract="0.35243353"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66311"
                           xFract="0.390415"
                           y3="8.04955"
                           yFract="0.89736172"
                           z3="8.18385"
                           zFract="0.34742403"/>
                     <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="6.22725"
                           xFract="0.56746606"
                           y3="0.62106"
                           yFract="0.06923561"
                           z3="5.73099"
                           zFract="0.25120779"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50055"
                           xFract="0.56584945"
                           y3="2.86664"
                           yFract="0.31957227"
                           z3="5.84823"
                           zFract="0.24931112"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82138"
                           xFract="0.8175084"
                           y3="0.63399"
                           yFract="0.07067704"
                           z3="5.82609"
                           zFract="0.24818473"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08141"
                           xFract="0.81496723"
                           y3="2.87312"
                           yFract="0.32029466"
                           z3="6.00108"
                           zFract="0.24906001"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38301"
                           xFract="0.64015146"
                           y3="1.32401"
                           yFract="0.14760029"
                           z3="7.88205"
                           zFract="0.34812042"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67507"
                           xFract="0.63973577"
                           y3="3.58062"
                           yFract="0.39916658"
                           z3="8.02525"
                           zFract="0.3473752"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00126"
                           xFract="0.89200836"
                           y3="1.34625"
                           yFract="0.1500796"
                           z3="8.0414"
                           zFract="0.34804157"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27529"
                           xFract="0.89263802"
                           y3="3.55265"
                           yFract="0.39604849"
                           z3="8.12059"
                           zFract="0.34441419"/>
                     <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="8.81136"
                           xFract="0.56652265"
                           y3="5.13628"
                           yFract="0.57259115"
                           z3="6.01875"
                           zFract="0.24977816"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09275"
                           xFract="0.56658377"
                           y3="7.36573"
                           yFract="0.82112965"
                           z3="6.17684"
                           zFract="0.24981114"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39518"
                           xFract="0.81701497"
                           y3="5.12316"
                           yFract="0.57112853"
                           z3="6.13894"
                           zFract="0.24801134"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68352"
                           xFract="0.81702156"
                           y3="7.36569"
                           yFract="0.82112519"
                           z3="6.33641"
                           zFract="0.24985917"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95066"
                           xFract="0.6408111"
                           y3="5.78171"
                           yFract="0.64454351"
                           z3="8.19342"
                           zFract="0.34794756"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25767"
                           xFract="0.64136964"
                           y3="8.0468"
                           yFract="0.89705515"
                           z3="8.3606"
                           zFract="0.34827568"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57529"
                           xFract="0.89448419"
                           y3="5.78235"
                           yFract="0.64461486"
                           z3="8.35525"
                           zFract="0.3480033"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85564"
                           xFract="0.89232017"
                           y3="8.05006"
                           yFract="0.89741858"
                           z3="8.50314"
                           zFract="0.34749447"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.34751"
                           xFract="0.29292176"
                           y3="0.55219"
                           yFract="0.061558"
                           z3="9.67313"
                           zFract="0.44550262"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.60678"
                           xFract="0.80129164"
                           y3="0.55246"
                           yFract="0.0615881"
                           z3="10.00193"
                           zFract="0.44582927"/>
                     <atom elementType="Br"
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                           x3="11.13169"
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                  <formula concise="H3Br3Cu64">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.05643"
                           xFract="0.06760173"
                           y3="0.62159"
                           yFract="0.06929469"
                           z3="5.3919"
                           zFract="0.25013941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37298"
                           xFract="0.06988043"
                           y3="2.87231"
                           yFract="0.32020436"
                           z3="5.53349"
                           zFract="0.24925745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64182"
                           xFract="0.31677757"
                           y3="0.63491"
                           yFract="0.0707796"
                           z3="5.51342"
                           zFract="0.24838661"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95072"
                           xFract="0.3195629"
                           y3="2.86319"
                           yFract="0.31918767"
                           z3="5.69453"
                           zFract="0.24942755"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20151"
                           xFract="0.13792478"
                           y3="1.34849"
                           yFract="0.15032931"
                           z3="7.56378"
                           zFract="0.34802452"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52008"
                           xFract="0.1416271"
                           y3="3.57709"
                           yFract="0.39877305"
                           z3="7.70959"
                           zFract="0.34737264"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81816"
                           xFract="0.39232417"
                           y3="1.32216"
                           yFract="0.14739405"
                           z3="7.72721"
                           zFract="0.34822377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09105"
                           xFract="0.39133152"
                           y3="3.55579"
                           yFract="0.39639854"
                           z3="7.9651"
                           zFract="0.35203684"/>
                     <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="3.63203"
                           xFract="0.06585458"
                           y3="5.13647"
                           yFract="0.57261233"
                           z3="5.70025"
                           zFract="0.24970572"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90672"
                           xFract="0.0663809"
                           y3="7.34588"
                           yFract="0.81891677"
                           z3="5.84877"
                           zFract="0.24934028"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22332"
                           xFract="0.31763096"
                           y3="5.11323"
                           yFract="0.57002154"
                           z3="5.80283"
                           zFract="0.24710394"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52492"
                           xFract="0.31944465"
                           y3="7.3463"
                           yFract="0.8189636"
                           z3="6.01002"
                           zFract="0.2493876"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79045"
                           xFract="0.14070961"
                           y3="5.80498"
                           yFract="0.64713765"
                           z3="7.97686"
                           zFract="0.35258782"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08597"
                           xFract="0.14269691"
                           y3="8.02434"
                           yFract="0.89455132"
                           z3="8.01254"
                           zFract="0.34682531"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37857"
                           xFract="0.39083571"
                           y3="5.80594"
                           yFract="0.64724467"
                           z3="8.13385"
                           zFract="0.35252018"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66216"
                           xFract="0.39044145"
                           y3="8.04742"
                           yFract="0.89712427"
                           z3="8.18373"
                           zFract="0.34742467"/>
                     <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="6.22775"
                           xFract="0.56758824"
                           y3="0.61973"
                           yFract="0.06908734"
                           z3="5.73282"
                           zFract="0.25129485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50046"
                           xFract="0.56597791"
                           y3="2.86417"
                           yFract="0.31929692"
                           z3="5.84892"
                           zFract="0.24934804"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82104"
                           xFract="0.81746665"
                           y3="0.63415"
                           yFract="0.07069488"
                           z3="5.82873"
                           zFract="0.24830992"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08084"
                           xFract="0.81494934"
                           y3="2.87245"
                           yFract="0.32021997"
                           z3="6.00221"
                           zFract="0.24911605"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38335"
                           xFract="0.64028595"
                           y3="1.32218"
                           yFract="0.14739628"
                           z3="7.88404"
                           zFract="0.34821633"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67537"
                           xFract="0.63991692"
                           y3="3.57788"
                           yFract="0.39886112"
                           z3="8.02341"
                           zFract="0.34729216"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0013"
                           xFract="0.89195725"
                           y3="1.34724"
                           yFract="0.15018996"
                           z3="8.04067"
                           zFract="0.34800539"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27454"
                           xFract="0.89252499"
                           y3="3.55338"
                           yFract="0.39612987"
                           z3="8.1192"
                           zFract="0.3443496"/>
                     <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="8.81038"
                           xFract="0.56642625"
                           y3="5.13631"
                           yFract="0.57259449"
                           z3="6.01651"
                           zFract="0.24967532"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09176"
                           xFract="0.56647086"
                           y3="7.36604"
                           yFract="0.82116421"
                           z3="6.1769"
                           zFract="0.24981631"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39579"
                           xFract="0.81704117"
                           y3="5.12375"
                           yFract="0.5711943"
                           z3="6.14003"
                           zFract="0.24805998"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68376"
                           xFract="0.8170592"
                           y3="7.36543"
                           yFract="0.8210962"
                           z3="6.33636"
                           zFract="0.24985656"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9512"
                           xFract="0.64092716"
                           y3="5.78056"
                           yFract="0.64441531"
                           z3="8.19585"
                           zFract="0.34806249"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25859"
                           xFract="0.64164016"
                           y3="8.04353"
                           yFract="0.89669061"
                           z3="8.36338"
                           zFract="0.34840956"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57463"
                           xFract="0.8945048"
                           y3="5.78083"
                           yFract="0.64444541"
                           z3="8.35616"
                           zFract="0.34805065"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85708"
                           xFract="0.89247269"
                           y3="8.04982"
                           yFract="0.89739182"
                           z3="8.50344"
                           zFract="0.34750486"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.34274"
                           xFract="0.29263171"
                           y3="0.54911"
                           yFract="0.06121464"
                           z3="9.67542"
                           zFract="0.4456295"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.60961"
                           xFract="0.80156243"
                           y3="0.55251"
                           yFract="0.06159367"
                           z3="10.00059"
                           zFract="0.44575784"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.1326"
                           xFract="0.72143924"
                           y3="6.3872"
                           yFract="0.71204338"
                           z3="10.35451"
                           zFract="0.44542033"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.02981"
                           xFract="0.21601635"
                           y3="6.60625"
                           yFract="0.73646302"
                           z3="8.94657"
                           zFract="0.39339486"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.39811"
                           xFract="0.47988561"
                           y3="4.23635"
                           yFract="0.47226719"
                           z3="8.93775"
                           zFract="0.39298874"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.6751"
                           xFract="0.21668212"
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                  <formula concise="H3Br3Cu64">
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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="0.32017204"
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                           zFract="0.24924864"/>
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                           y3="0.63452"
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                           z3="5.51357"
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                           y3="2.86156"
                           yFract="0.31900596"
                           z3="5.69534"
                           zFract="0.24946838"/>
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                           yFract="0.39864151"
                           z3="7.70831"
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                           y3="1.3212"
                           yFract="0.14728703"
                           z3="7.72836"
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                           z3="7.9676"
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                           yFract="0.66843362"
                           z3="1.59037"
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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"
                           z3="3.96452"
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                     <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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <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="1.05708"
                           xFract="0.06773842"
                           y3="0.62026"
                           yFract="0.06914642"
                           z3="5.39003"
                           zFract="0.25005159"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37382"
                           xFract="0.06991387"
                           y3="2.87317"
                           yFract="0.32030024"
                           z3="5.53054"
                           zFract="0.2491145"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6412"
                           xFract="0.31687757"
                           y3="0.63203"
                           yFract="0.07045854"
                           z3="5.51469"
                           zFract="0.24845309"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95233"
                           xFract="0.31983904"
                           y3="2.86102"
                           yFract="0.31894576"
                           z3="5.6951"
                           zFract="0.24945341"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2000"
                           xFract="0.13783713"
                           y3="1.34744"
                           yFract="0.15021226"
                           z3="7.56107"
                           zFract="0.34790285"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52093"
                           xFract="0.14180311"
                           y3="3.5754"
                           yFract="0.39858465"
                           z3="7.70779"
                           zFract="0.34728814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81791"
                           xFract="0.3924516"
                           y3="1.31943"
                           yFract="0.14708971"
                           z3="7.73024"
                           zFract="0.34837192"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09212"
                           xFract="0.39169373"
                           y3="3.55113"
                           yFract="0.39587904"
                           z3="7.97231"
                           zFract="0.35238149"/>
                     <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="3.63264"
                           xFract="0.06599796"
                           y3="5.13495"
                           yFract="0.57244288"
                           z3="5.69794"
                           zFract="0.24959758"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9079"
                           xFract="0.06656382"
                           y3="7.34464"
                           yFract="0.81877854"
                           z3="5.84726"
                           zFract="0.24926775"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22391"
                           xFract="0.31787125"
                           y3="5.10993"
                           yFract="0.56965365"
                           z3="5.80383"
                           zFract="0.24715489"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52401"
                           xFract="0.31941222"
                           y3="7.3453"
                           yFract="0.81885212"
                           z3="6.00788"
                           zFract="0.249291"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79032"
                           xFract="0.14088973"
                           y3="5.80151"
                           yFract="0.64675081"
                           z3="7.97727"
                           zFract="0.35261333"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08668"
                           xFract="0.14279386"
                           y3="8.02383"
                           yFract="0.89449446"
                           z3="8.01098"
                           zFract="0.34675056"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37968"
                           xFract="0.39123898"
                           y3="5.80061"
                           yFract="0.64665048"
                           z3="8.13446"
                           zFract="0.35255464"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66047"
                           xFract="0.39041303"
                           y3="8.04499"
                           yFract="0.89685337"
                           z3="8.18461"
                           zFract="0.3474751"/>
                     <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="6.22833"
                           xFract="0.567847"
                           y3="0.61608"
                           yFract="0.06868044"
                           z3="5.73486"
                           zFract="0.25139546"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49978"
                           xFract="0.56610598"
                           y3="2.86068"
                           yFract="0.31890786"
                           z3="5.84974"
                           zFract="0.24939449"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82082"
                           xFract="0.8175098"
                           y3="0.63299"
                           yFract="0.07056556"
                           z3="5.83202"
                           zFract="0.24846761"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08036"
                           xFract="0.81492682"
                           y3="2.87202"
                           yFract="0.32017204"
                           z3="6.00189"
                           zFract="0.24910307"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38366"
                           xFract="0.64049361"
                           y3="1.31898"
                           yFract="0.14703954"
                           z3="7.88754"
                           zFract="0.3483858"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67572"
                           xFract="0.64012846"
                           y3="3.57468"
                           yFract="0.39850439"
                           z3="8.02105"
                           zFract="0.34718522"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0013"
                           xFract="0.89193059"
                           y3="1.34772"
                           yFract="0.15024347"
                           z3="8.03902"
                           zFract="0.34792679"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27305"
                           xFract="0.89228211"
                           y3="3.55516"
                           yFract="0.3963283"
                           z3="8.11781"
                           zFract="0.34428539"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80992"
                           xFract="0.56639733"
                           y3="5.13603"
                           yFract="0.57256328"
                           z3="6.01484"
                           zFract="0.24959838"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09162"
                           xFract="0.56652785"
                           y3="7.36477"
                           yFract="0.82102263"
                           z3="6.17811"
                           zFract="0.24987589"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39542"
                           xFract="0.81693654"
                           y3="5.12499"
                           yFract="0.57133254"
                           z3="6.14039"
                           zFract="0.24807595"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68438"
                           xFract="0.817168"
                           y3="7.36455"
                           yFract="0.8209981"
                           z3="6.33704"
                           zFract="0.2498883"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95019"
                           xFract="0.64101334"
                           y3="5.77725"
                           yFract="0.64404631"
                           z3="8.19691"
                           zFract="0.34812091"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2591"
                           xFract="0.64190714"
                           y3="8.03961"
                           yFract="0.89625361"
                           z3="8.3669"
                           zFract="0.34858061"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57712"
                           xFract="0.89493652"
                           y3="5.77739"
                           yFract="0.64406192"
                           z3="8.35668"
                           zFract="0.34807373"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85915"
                           xFract="0.89282439"
                           y3="8.04709"
                           yFract="0.89708748"
                           z3="8.50313"
                           zFract="0.34748883"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.33428"
                           xFract="0.29202661"
                           y3="0.54528"
                           yFract="0.06078767"
                           z3="9.67664"
                           zFract="0.44571783"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.61542"
                           xFract="0.80213793"
                           y3="0.55226"
                           yFract="0.0615658"
                           z3="10.00167"
                           zFract="0.44579241"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.13437"
                           xFract="0.72215121"
                           y3="6.37746"
                           yFract="0.71095757"
                           z3="10.35601"
                           zFract="0.44550221"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.03111"
                           xFract="0.21621198"
                           y3="6.60499"
                           yFract="0.73632255"
                           z3="8.9439"
                           zFract="0.39326732"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.4021"
                           xFract="0.48043679"
                           y3="4.23337"
                           yFract="0.47193498"
                           z3="8.93795"
                           zFract="0.39299164"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.67381"
                           xFract="0.21676733"
                           y3="4.2323"
                           yFract="0.47181569"
                           z3="8.77269"
                           zFract="0.393074"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                  <formula concise="H3Br3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.58">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05724"
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                           y3="0.61977"
                           yFract="0.0690918"
                           z3="5.38959"
                           zFract="0.2500312"/>
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                           xFract="0.06990935"
                           y3="2.87353"
                           yFract="0.32034037"
                           z3="5.5297"
                           zFract="0.24907383"/>
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                           xFract="0.31690761"
                           y3="0.63128"
                           yFract="0.07037493"
                           z3="5.51503"
                           zFract="0.24847072"/>
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                           xFract="0.31989432"
                           y3="2.86086"
                           yFract="0.31892792"
                           z3="5.69502"
                           zFract="0.24944852"/>
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                           xFract="0.13785165"
                           y3="1.3469"
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                           z3="7.56054"
                           zFract="0.34787923"/>
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                           xFract="0.14183174"
                           y3="3.57525"
                           yFract="0.39856793"
                           z3="7.70763"
                           zFract="0.34728024"/>
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                           x3="4.81775"
                           xFract="0.39246557"
                           y3="1.3189"
                           yFract="0.14703063"
                           z3="7.73081"
                           zFract="0.34840014"/>
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                           xFract="0.39175798"
                           y3="3.55006"
                           yFract="0.39575976"
                           z3="7.97373"
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                           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"
                           zFract="0.05000394"/>
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                           y3="6.66878"
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                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           y3="7.34439"
                           yFract="0.81875067"
                           z3="5.84694"
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                           y3="5.10932"
                           yFract="0.56958565"
                           z3="5.80389"
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                           y3="7.34506"
                           yFract="0.81882536"
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                           yFract="0.64663933"
                           z3="7.97716"
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                           y3="8.02381"
                           yFract="0.89449223"
                           z3="8.01058"
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                           yFract="0.6465011"
                           z3="8.13455"
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                           yFract="0.89679763"
                           z3="8.18489"
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <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="1.0570"
                           xFract="0.06780398"
                           y3="0.61894"
                           yFract="0.06899927"
                           z3="5.38832"
                           zFract="0.2499734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37372"
                           xFract="0.06986145"
                           y3="2.87394"
                           yFract="0.32038608"
                           z3="5.52914"
                           zFract="0.24904749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64195"
                           xFract="0.31705613"
                           y3="0.63012"
                           yFract="0.07024561"
                           z3="5.51582"
                           zFract="0.24850739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95348"
                           xFract="0.32000351"
                           y3="2.86006"
                           yFract="0.31883874"
                           z3="5.69514"
                           zFract="0.24945358"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20038"
                           xFract="0.13793494"
                           y3="1.34634"
                           yFract="0.15008963"
                           z3="7.55933"
                           zFract="0.34782155"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5205"
                           xFract="0.14191037"
                           y3="3.57272"
                           yFract="0.39828589"
                           z3="7.70678"
                           zFract="0.34724624"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8168"
                           xFract="0.39248202"
                           y3="1.31695"
                           yFract="0.14681324"
                           z3="7.73118"
                           zFract="0.34842358"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09055"
                           xFract="0.39185738"
                           y3="3.54545"
                           yFract="0.39524584"
                           z3="7.97522"
                           zFract="0.35253271"/>
                     <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="3.63326"
                           xFract="0.06608676"
                           y3="5.13443"
                           yFract="0.57238491"
                           z3="5.6971"
                           zFract="0.24955705"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90891"
                           xFract="0.0667764"
                           y3="7.34257"
                           yFract="0.81854778"
                           z3="5.84673"
                           zFract="0.2492433"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22476"
                           xFract="0.31805392"
                           y3="5.10812"
                           yFract="0.56945188"
                           z3="5.8039"
                           zFract="0.24715876"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52247"
                           xFract="0.31940218"
                           y3="7.3428"
                           yFract="0.81857342"
                           z3="6.0075"
                           zFract="0.2492817"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79047"
                           xFract="0.14111081"
                           y3="5.79779"
                           yFract="0.64633611"
                           z3="7.97585"
                           zFract="0.35255215"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08741"
                           xFract="0.14305656"
                           y3="8.02037"
                           yFract="0.89410874"
                           z3="8.01015"
                           zFract="0.34671509"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38025"
                           xFract="0.39147622"
                           y3="5.79733"
                           yFract="0.64628483"
                           z3="8.13362"
                           zFract="0.35251887"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65905"
                           xFract="0.39045402"
                           y3="8.04178"
                           yFract="0.89649552"
                           z3="8.18626"
                           zFract="0.34756235"/>
                     <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="6.22805"
                           xFract="0.56796709"
                           y3="0.61343"
                           yFract="0.06838502"
                           z3="5.7348"
                           zFract="0.25139786"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49949"
                           xFract="0.56616569"
                           y3="2.8591"
                           yFract="0.31873172"
                           z3="5.84991"
                           zFract="0.24940598"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82105"
                           xFract="0.81764976"
                           y3="0.63087"
                           yFract="0.07032922"
                           z3="5.83381"
                           zFract="0.24855488"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08053"
                           xFract="0.81495547"
                           y3="2.8718"
                           yFract="0.32014751"
                           z3="6.00033"
                           zFract="0.24902939"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38413"
                           xFract="0.64064844"
                           y3="1.31701"
                           yFract="0.14681993"
                           z3="7.88887"
                           zFract="0.34845044"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67623"
                           xFract="0.64034157"
                           y3="3.57173"
                           yFract="0.39817552"
                           z3="8.02034"
                           zFract="0.3471552"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00189"
                           xFract="0.89201262"
                           y3="1.34727"
                           yFract="0.15019331"
                           z3="8.03717"
                           zFract="0.34783861"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2733"
                           xFract="0.8922774"
                           y3="3.55568"
                           yFract="0.39638627"
                           z3="8.11613"
                           zFract="0.34420459"/>
                     <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="8.80984"
                           xFract="0.56642181"
                           y3="5.13545"
                           yFract="0.57249862"
                           z3="6.01416"
                           zFract="0.24956751"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09193"
                           xFract="0.56668054"
                           y3="7.36256"
                           yFract="0.82077626"
                           z3="6.17989"
                           zFract="0.24996261"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39512"
                           xFract="0.81685646"
                           y3="5.12591"
                           yFract="0.5714351"
                           z3="6.13901"
                           zFract="0.24801022"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68551"
                           xFract="0.8173733"
                           y3="7.36282"
                           yFract="0.82080524"
                           z3="6.33834"
                           zFract="0.24994922"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95053"
                           xFract="0.64116337"
                           y3="5.77514"
                           yFract="0.64381109"
                           z3="8.19602"
                           zFract="0.34808149"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25863"
                           xFract="0.64195334"
                           y3="8.03796"
                           yFract="0.89606967"
                           z3="8.36908"
                           zFract="0.3486875"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57906"
                           xFract="0.89523789"
                           y3="5.77534"
                           yFract="0.64383339"
                           z3="8.35702"
                           zFract="0.34808759"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86067"
                           xFract="0.89318233"
                           y3="8.04329"
                           yFract="0.89666386"
                           z3="8.5040"
                           zFract="0.34753181"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.33049"
                           xFract="0.29181852"
                           y3="0.54243"
                           yFract="0.06046995"
                           z3="9.67462"
                           zFract="0.44563828"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.61947"
                           xFract="0.80260328"
                           y3="0.55093"
                           yFract="0.06141753"
                           z3="10.00125"
                           zFract="0.44576314"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.13718"
                           xFract="0.72301314"
                           y3="6.36683"
                           yFract="0.70977254"
                           z3="10.35776"
                           zFract="0.44559437"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.03203"
                           xFract="0.21649582"
                           y3="6.60148"
                           yFract="0.73593126"
                           z3="8.94095"
                           zFract="0.39313144"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.40453"
                           xFract="0.48087881"
                           y3="4.22964"
                           yFract="0.47151916"
                           z3="8.93911"
                           zFract="0.39304555"/>
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                           id="a70"
                           x3="4.67311"
                           xFract="0.21689569"
                           y3="4.22877"
                           yFract="0.47142217"
                           z3="8.77362"
                           zFract="0.39312576"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.60">
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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"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           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"
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                           x3="1.05699"
                           xFract="0.06780579"
                           y3="0.61889"
                           yFract="0.06899369"
                           z3="5.38823"
                           zFract="0.24996927"/>
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                           x3="2.3737"
                           xFract="0.06985785"
                           y3="2.87397"
                           yFract="0.32038942"
                           z3="5.5291"
                           zFract="0.24904561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64201"
                           xFract="0.31706637"
                           y3="0.63004"
                           yFract="0.07023669"
                           z3="5.51587"
                           zFract="0.24850971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95352"
                           xFract="0.32001015"
                           y3="2.86001"
                           yFract="0.31883316"
                           z3="5.69515"
                           zFract="0.24945402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20042"
                           xFract="0.13794103"
                           y3="1.3463"
                           yFract="0.15008517"
                           z3="7.55924"
                           zFract="0.34781726"/>
                     <atom elementType="Cu"
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                           x3="3.52046"
                           xFract="0.1419165"
                           y3="3.57254"
                           yFract="0.39826582"
                           z3="7.70672"
                           zFract="0.34724383"/>
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                           x3="4.81673"
                           xFract="0.39248303"
                           y3="1.31681"
                           yFract="0.14679763"
                           z3="7.73121"
                           zFract="0.34842543"/>
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                           x3="6.09043"
                           xFract="0.39186355"
                           y3="3.54513"
                           yFract="0.39521016"
                           z3="7.97532"
                           zFract="0.3525383"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           id="a23"
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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="0.06609077"
                           y3="5.13441"
                           yFract="0.57238268"
                           z3="5.69707"
                           zFract="0.24955558"/>
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                           xFract="0.06678845"
                           y3="7.34244"
                           yFract="0.81853328"
                           z3="5.84671"
                           zFract="0.24924243"/>
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                           xFract="0.31806375"
                           y3="5.10803"
                           yFract="0.56944184"
                           z3="5.8039"
                           zFract="0.24715877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52239"
                           xFract="0.31940334"
                           y3="7.34264"
                           yFract="0.81855558"
                           z3="6.00751"
                           zFract="0.24928267"/>
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                           x3="4.79051"
                           xFract="0.14112523"
                           y3="5.7976"
                           yFract="0.64631493"
                           z3="7.97576"
                           zFract="0.35254811"/>
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                           xFract="0.14307431"
                           y3="8.02012"
                           yFract="0.89408087"
                           z3="8.01011"
                           zFract="0.34671351"/>
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                           xFract="0.39148441"
                           y3="5.7972"
                           yFract="0.64627033"
                           z3="8.13355"
                           zFract="0.35251576"/>
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                           x3="8.65899"
                           xFract="0.39045877"
                           y3="8.04159"
                           yFract="0.89647434"
                           z3="8.18636"
                           zFract="0.34756756"/>
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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"
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                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <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="1.05707"
                           xFract="0.06783963"
                           y3="0.61842"
                           yFract="0.0689413"
                           z3="5.38832"
                           zFract="0.24997406"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37352"
                           xFract="0.06991375"
                           y3="2.87265"
                           yFract="0.32024227"
                           z3="5.52977"
                           zFract="0.24907993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64244"
                           xFract="0.31712848"
                           y3="0.62967"
                           yFract="0.07019545"
                           z3="5.51543"
                           zFract="0.24848834"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95276"
                           xFract="0.3200111"
                           y3="2.85867"
                           yFract="0.31868378"
                           z3="5.6952"
                           zFract="0.2494608"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20022"
                           xFract="0.13793725"
                           y3="1.34602"
                           yFract="0.15005396"
                           z3="7.55771"
                           zFract="0.34774617"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5202"
                           xFract="0.1420152"
                           y3="3.57031"
                           yFract="0.39801722"
                           z3="7.70653"
                           zFract="0.34723934"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81686"
                           xFract="0.3926061"
                           y3="1.31482"
                           yFract="0.14657579"
                           z3="7.72975"
                           zFract="0.34835954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09027"
                           xFract="0.39198525"
                           y3="3.54266"
                           yFract="0.39493481"
                           z3="7.97486"
                           zFract="0.3525212"/>
                     <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="3.63339"
                           xFract="0.0661532"
                           y3="5.13346"
                           yFract="0.57227677"
                           z3="5.69782"
                           zFract="0.24959224"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90857"
                           xFract="0.06682517"
                           y3="7.3411"
                           yFract="0.8183839"
                           z3="5.84721"
                           zFract="0.24926937"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22483"
                           xFract="0.31812288"
                           y3="5.1070"
                           yFract="0.56932702"
                           z3="5.80368"
                           zFract="0.24715006"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52324"
                           xFract="0.31956158"
                           y3="7.34127"
                           yFract="0.81840285"
                           z3="6.00833"
                           zFract="0.24932117"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79208"
                           xFract="0.14147524"
                           y3="5.79403"
                           yFract="0.64591694"
                           z3="7.97433"
                           zFract="0.35248212"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08734"
                           xFract="0.14321695"
                           y3="8.01736"
                           yFract="0.89377319"
                           z3="8.00927"
                           zFract="0.34667883"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37994"
                           xFract="0.3916334"
                           y3="5.79396"
                           yFract="0.64590914"
                           z3="8.13249"
                           zFract="0.35247212"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65889"
                           xFract="0.39061015"
                           y3="8.03869"
                           yFract="0.89615105"
                           z3="8.1868"
                           zFract="0.34759344"/>
                     <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="6.22757"
                           xFract="0.56795568"
                           y3="0.6128"
                           yFract="0.06831478"
                           z3="5.73493"
                           zFract="0.25140643"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50004"
                           xFract="0.5662605"
                           y3="2.85835"
                           yFract="0.31864811"
                           z3="5.84985"
                           zFract="0.24940282"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82134"
                           xFract="0.81774276"
                           y3="0.6297"
                           yFract="0.07019879"
                           z3="5.8324"
                           zFract="0.24848952"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08099"
                           xFract="0.81504047"
                           y3="2.87107"
                           yFract="0.32006613"
                           z3="5.99938"
                           zFract="0.24898449"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3837"
                           xFract="0.64072793"
                           y3="1.31483"
                           yFract="0.1465769"
                           z3="7.88805"
                           zFract="0.34841666"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67592"
                           xFract="0.64039213"
                           y3="3.57028"
                           yFract="0.39801388"
                           z3="8.02058"
                           zFract="0.34716983"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00341"
                           xFract="0.89227505"
                           y3="1.34519"
                           yFract="0.14996143"
                           z3="8.0359"
                           zFract="0.34777782"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27455"
                           xFract="0.8925154"
                           y3="3.55357"
                           yFract="0.39615105"
                           z3="8.11484"
                           zFract="0.34414368"/>
                     <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="8.81015"
                           xFract="0.56655284"
                           y3="5.13363"
                           yFract="0.57229572"
                           z3="6.01441"
                           zFract="0.24958145"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09152"
                           xFract="0.56668644"
                           y3="7.36174"
                           yFract="0.82068484"
                           z3="6.18056"
                           zFract="0.24999675"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3959"
                           xFract="0.8169885"
                           y3="5.12489"
                           yFract="0.57132139"
                           z3="6.13806"
                           zFract="0.24796488"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68557"
                           xFract="0.81742186"
                           y3="7.36205"
                           yFract="0.8207194"
                           z3="6.33907"
                           zFract="0.24998475"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95199"
                           xFract="0.64132783"
                           y3="5.77472"
                           yFract="0.64376427"
                           z3="8.19575"
                           zFract="0.34806525"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25854"
                           xFract="0.64203682"
                           y3="8.0363"
                           yFract="0.89588461"
                           z3="8.36995"
                           zFract="0.34873156"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5787"
                           xFract="0.89523197"
                           y3="5.77482"
                           yFract="0.64377542"
                           z3="8.3570"
                           zFract="0.34808855"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86093"
                           xFract="0.8933052"
                           y3="8.04153"
                           yFract="0.89646765"
                           z3="8.50578"
                           zFract="0.34761792"/>
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                           id="a65"
                           x3="3.32968"
                           xFract="0.29174688"
                           y3="0.54231"
                           yFract="0.06045658"
                           z3="9.67364"
                           zFract="0.44559461"/>
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                           id="a66"
                           x3="8.62222"
                           xFract="0.80301626"
                           y3="0.54828"
                           yFract="0.06112211"
                           z3="9.99989"
                           zFract="0.44569551"/>
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                           x3="11.13904"
                           xFract="0.72328956"
                           y3="6.36509"
                           yFract="0.70957856"
                           z3="10.3592"
                           zFract="0.4456598"/>
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                           id="a68"
                           x3="6.03226"
                           xFract="0.21676628"
                           y3="6.59701"
                           yFract="0.73543294"
                           z3="8.93949"
                           zFract="0.3930694"/>
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                           x3="7.40439"
                           xFract="0.48103854"
                           y3="4.22652"
                           yFract="0.47117134"
                           z3="8.93964"
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                           xFract="0.2170058"
                           y3="4.22623"
                           yFract="0.47113901"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" 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="a60 a62" 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 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.62">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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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"
                           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="1.05711"
                           xFract="0.06785904"
                           y3="0.61814"
                           yFract="0.06891008"
                           z3="5.38838"
                           zFract="0.24997724"/>
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                           x3="2.37342"
                           xFract="0.06994851"
                           y3="2.87185"
                           yFract="0.32015308"
                           z3="5.53018"
                           zFract="0.24910088"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64269"
                           xFract="0.31716487"
                           y3="0.62945"
                           yFract="0.07017092"
                           z3="5.51516"
                           zFract="0.24847526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95231"
                           xFract="0.32001203"
                           y3="2.85787"
                           yFract="0.3185946"
                           z3="5.69522"
                           zFract="0.24946438"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20009"
                           xFract="0.13793412"
                           y3="1.34585"
                           yFract="0.150035"
                           z3="7.55678"
                           zFract="0.34770298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52005"
                           xFract="0.14207511"
                           y3="3.56897"
                           yFract="0.39786784"
                           z3="7.70642"
                           zFract="0.34723683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81694"
                           xFract="0.39268047"
                           y3="1.31362"
                           yFract="0.14644201"
                           z3="7.72888"
                           zFract="0.3483203"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09017"
                           xFract="0.39205721"
                           y3="3.54119"
                           yFract="0.39477093"
                           z3="7.97459"
                           zFract="0.35251122"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06619065"
                           y3="5.13289"
                           yFract="0.57221323"
                           z3="5.69827"
                           zFract="0.24961424"/>
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                           id="a26"
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                           xFract="0.06684736"
                           y3="7.3403"
                           yFract="0.81829472"
                           z3="5.84752"
                           zFract="0.24928599"/>
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                           x3="6.22485"
                           xFract="0.31815925"
                           y3="5.10638"
                           yFract="0.5692579"
                           z3="5.80355"
                           zFract="0.24714491"/>
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                           id="a28"
                           x3="7.52374"
                           xFract="0.319656"
                           y3="7.34044"
                           yFract="0.81831032"
                           z3="6.00883"
                           zFract="0.24934469"/>
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                           x3="4.79302"
                           xFract="0.14168549"
                           y3="5.79188"
                           yFract="0.64567726"
                           z3="7.97347"
                           zFract="0.35244245"/>
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                           xFract="0.14330236"
                           y3="8.0157"
                           yFract="0.89358813"
                           z3="8.00876"
                           zFract="0.34665776"/>
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                           x3="7.37975"
                           xFract="0.39172276"
                           y3="5.79202"
                           yFract="0.64569287"
                           z3="8.13185"
                           zFract="0.35244573"/>
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                           x3="8.65883"
                           xFract="0.39070153"
                           y3="8.03694"
                           yFract="0.89595596"
                           z3="8.18706"
                           zFract="0.34760879"/>
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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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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           yFract="0.49343384"
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                           z3="5.84981"
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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"
                           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"
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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"
                           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="1.0576"
                           xFract="0.06800303"
                           y3="0.6164"
                           yFract="0.06871611"
                           z3="5.38797"
                           zFract="0.24995941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37381"
                           xFract="0.07007839"
                           y3="2.87019"
                           yFract="0.31996803"
                           z3="5.52904"
                           zFract="0.24904878"/>
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                           id="a11"
                           x3="3.64215"
                           xFract="0.31717986"
                           y3="0.62824"
                           yFract="0.07003603"
                           z3="5.51429"
                           zFract="0.24843782"/>
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                           id="a12"
                           x3="4.95204"
                           xFract="0.3200198"
                           y3="2.85726"
                           yFract="0.31852659"
                           z3="5.69458"
                           zFract="0.249436"/>
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                           x3="2.20098"
                           xFract="0.13818397"
                           y3="1.3429"
                           yFract="0.14970614"
                           z3="7.55659"
                           zFract="0.34769638"/>
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                           x3="3.52053"
                           xFract="0.14216205"
                           y3="3.56824"
                           yFract="0.39778646"
                           z3="7.70737"
                           zFract="0.34728145"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81669"
                           xFract="0.3927868"
                           y3="1.31127"
                           yFract="0.14618004"
                           z3="7.72827"
                           zFract="0.34829618"/>
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                           id="a16"
                           x3="6.0908"
                           xFract="0.3922003"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.97366"
                           zFract="0.35246802"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           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="3.63322"
                           xFract="0.0662556"
                           y3="5.13132"
                           yFract="0.57203821"
                           z3="5.69864"
                           zFract="0.24963497"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90778"
                           xFract="0.0668221"
                           y3="7.33978"
                           yFract="0.81823675"
                           z3="5.84789"
                           zFract="0.24930592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22477"
                           xFract="0.31822704"
                           y3="5.10502"
                           yFract="0.56910629"
                           z3="5.80294"
                           zFract="0.24711865"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52483"
                           xFract="0.31980024"
                           y3="7.33974"
                           yFract="0.81823229"
                           z3="6.00875"
                           zFract="0.24933894"/>
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                           id="a29"
                           x3="4.79254"
                           xFract="0.14182901"
                           y3="5.78846"
                           yFract="0.645296"
                           z3="7.97278"
                           zFract="0.35241701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08739"
                           xFract="0.14346334"
                           y3="8.01301"
                           yFract="0.89328825"
                           z3="8.00864"
                           zFract="0.34665625"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38058"
                           xFract="0.39201235"
                           y3="5.78825"
                           yFract="0.64527259"
                           z3="8.13159"
                           zFract="0.35243737"/>
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                           id="a32"
                           x3="8.65884"
                           xFract="0.39077913"
                           y3="8.03556"
                           yFract="0.89580212"
                           z3="8.18712"
                           zFract="0.3476139"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.5680336"
                           y3="0.61171"
                           yFract="0.06819327"
                           z3="5.73456"
                           zFract="0.25139028"/>
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                           xFract="0.56639447"
                           y3="2.85686"
                           yFract="0.318482"
                           z3="5.8496"
                           zFract="0.24939199"/>
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                           xFract="0.81784188"
                           y3="0.62795"
                           yFract="0.0700037"
                           z3="5.83086"
                           zFract="0.24841977"/>
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                           x3="10.08117"
                           xFract="0.81515449"
                           y3="2.86933"
                           yFract="0.31987216"
                           z3="5.99919"
                           zFract="0.24897792"/>
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                           yFract="0.14619787"
                           z3="7.88609"
                           zFract="0.34832897"/>
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                           xFract="0.64061906"
                           y3="3.56776"
                           yFract="0.39773295"
                           z3="8.02084"
                           zFract="0.3471837"/>
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                           x3="10.0045"
                           xFract="0.89254812"
                           y3="1.34217"
                           yFract="0.14962476"
                           z3="8.03438"
                           zFract="0.34770805"/>
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                           xFract="0.66843411"
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                           z3="2.22348"
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                           z3="4.28107"
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                           y3="6.66878"
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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 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 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"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05801"
                           xFract="0.06812374"
                           y3="0.61494"
                           yFract="0.06855335"
                           z3="5.38763"
                           zFract="0.24994463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37415"
                           xFract="0.07018955"
                           y3="2.86878"
                           yFract="0.31981084"
                           z3="5.52808"
                           zFract="0.24900489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64168"
                           xFract="0.31719107"
                           y3="0.62722"
                           yFract="0.06992232"
                           z3="5.51355"
                           zFract="0.24840599"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95181"
                           xFract="0.32002589"
                           y3="2.85675"
                           yFract="0.31846974"
                           z3="5.69404"
                           zFract="0.24941206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20172"
                           xFract="0.13839322"
                           y3="1.34042"
                           yFract="0.14942967"
                           z3="7.55643"
                           zFract="0.34769084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52093"
                           xFract="0.14223459"
                           y3="3.56763"
                           yFract="0.39771846"
                           z3="7.70817"
                           zFract="0.34731904"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81647"
                           xFract="0.39287549"
                           y3="1.30929"
                           yFract="0.14595931"
                           z3="7.72775"
                           zFract="0.34827561"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09132"
                           xFract="0.39231942"
                           y3="3.53847"
                           yFract="0.39446771"
                           z3="7.97287"
                           zFract="0.35243134"/>
                     <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="3.63303"
                           xFract="0.06631109"
                           y3="5.12999"
                           yFract="0.57188994"
                           z3="5.69895"
                           zFract="0.24965236"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90731"
                           xFract="0.06680055"
                           y3="7.33935"
                           yFract="0.81818881"
                           z3="5.8482"
                           zFract="0.24932261"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22471"
                           xFract="0.31828399"
                           y3="5.10389"
                           yFract="0.56898032"
                           z3="5.80243"
                           zFract="0.24709666"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52574"
                           xFract="0.31992152"
                           y3="7.33914"
                           yFract="0.8181654"
                           z3="6.00869"
                           zFract="0.24933449"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79214"
                           xFract="0.14195027"
                           y3="5.78558"
                           yFract="0.64497494"
                           z3="7.97221"
                           zFract="0.3523961"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08748"
                           xFract="0.14359754"
                           y3="8.01075"
                           yFract="0.89303631"
                           z3="8.00854"
                           zFract="0.34665505"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38127"
                           xFract="0.39225563"
                           y3="5.78507"
                           yFract="0.64491808"
                           z3="8.13137"
                           zFract="0.35243032"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65884"
                           xFract="0.3908441"
                           y3="8.03439"
                           yFract="0.89567169"
                           z3="8.18718"
                           zFract="0.34761868"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <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="6.22814"
                           xFract="0.56810795"
                           y3="0.61105"
                           yFract="0.06811969"
                           z3="5.73418"
                           zFract="0.25137234"/>
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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 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="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="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" 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="a63 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.66">
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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"
                           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="1.05832"
                           xFract="0.06842692"
                           y3="0.61002"
                           yFract="0.06800487"
                           z3="5.38686"
                           zFract="0.24991565"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37499"
                           xFract="0.07047788"
                           y3="2.86505"
                           yFract="0.31939502"
                           z3="5.52736"
                           zFract="0.24897475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64103"
                           xFract="0.31733481"
                           y3="0.6235"
                           yFract="0.06950762"
                           z3="5.51219"
                           zFract="0.24834995"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95247"
                           xFract="0.32020908"
                           y3="2.8546"
                           yFract="0.31823006"
                           z3="5.69349"
                           zFract="0.24938781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20294"
                           xFract="0.13885822"
                           y3="1.33417"
                           yFract="0.14873292"
                           z3="7.55607"
                           zFract="0.34768078"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51864"
                           xFract="0.14225367"
                           y3="3.5633"
                           yFract="0.39723575"
                           z3="7.70772"
                           zFract="0.34731166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81768"
                           xFract="0.39320625"
                           y3="1.30544"
                           yFract="0.14553011"
                           z3="7.72646"
                           zFract="0.34821772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09263"
                           xFract="0.3927598"
                           y3="3.53282"
                           yFract="0.39383785"
                           z3="7.97041"
                           zFract="0.35232101"/>
                     <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="3.63204"
                           xFract="0.06638254"
                           y3="5.12698"
                           yFract="0.57155438"
                           z3="5.69781"
                           zFract="0.24960649"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90703"
                           xFract="0.06689565"
                           y3="7.33715"
                           yFract="0.81794356"
                           z3="5.84802"
                           zFract="0.2493186"/>
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                           id="a27"
                           x3="6.22512"
                           xFract="0.31838915"
                           y3="5.10271"
                           yFract="0.56884877"
                           z3="5.80135"
                           zFract="0.24704653"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52653"
                           xFract="0.32019225"
                           y3="7.33564"
                           yFract="0.81777522"
                           z3="6.00783"
                           zFract="0.2492975"/>
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                           id="a29"
                           x3="4.79069"
                           xFract="0.14195005"
                           y3="5.78306"
                           yFract="0.64469401"
                           z3="7.97279"
                           zFract="0.35243184"/>
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                           x3="6.08829"
                           xFract="0.14414563"
                           y3="8.00229"
                           yFract="0.89209319"
                           z3="8.00951"
                           zFract="0.34671258"/>
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                           x3="7.3827"
                           xFract="0.39263043"
                           y3="5.78081"
                           yFract="0.64444318"
                           z3="8.1321"
                           zFract="0.35246772"/>
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                           x3="8.6587"
                           xFract="0.39105158"
                           y3="8.03041"
                           yFract="0.895228"
                           z3="8.18562"
                           zFract="0.34755218"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           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"/>
                     <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="6.22812"
                           xFract="0.56822985"
                           y3="0.60882"
                           yFract="0.06787109"
                           z3="5.73273"
                           zFract="0.25130776"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50051"
                           xFract="0.56657026"
                           y3="2.85359"
                           yFract="0.31811746"
                           z3="5.84858"
                           zFract="0.24934953"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82156"
                           xFract="0.8180539"
                           y3="0.62448"
                           yFract="0.06961687"
                           z3="5.83013"
                           zFract="0.24839057"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08166"
                           xFract="0.81551283"
                           y3="2.86373"
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                           z3="5.99955"
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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"/>
                     <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="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" 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="a63 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.68">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.05798"
                           xFract="0.06843126"
                           y3="0.60935"
                           yFract="0.06793018"
                           z3="5.38747"
                           zFract="0.24994651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37471"
                           xFract="0.07047469"
                           y3="2.86462"
                           yFract="0.31934709"
                           z3="5.52835"
                           zFract="0.24902295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64187"
                           xFract="0.317436"
                           y3="0.62314"
                           yFract="0.06946748"
                           z3="5.51283"
                           zFract="0.2483783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9526"
                           xFract="0.32025163"
                           y3="2.85406"
                           yFract="0.31816986"
                           z3="5.69397"
                           zFract="0.24941097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2020"
                           xFract="0.13877735"
                           y3="1.33399"
                           yFract="0.14871285"
                           z3="7.55593"
                           zFract="0.3476772"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51909"
                           xFract="0.14235826"
                           y3="3.5622"
                           yFract="0.39711312"
                           z3="7.70725"
                           zFract="0.34729004"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81788"
                           xFract="0.39321614"
                           y3="1.30561"
                           yFract="0.14554906"
                           z3="7.72649"
                           zFract="0.34821828"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09158"
                           xFract="0.39268163"
                           y3="3.5324"
                           yFract="0.39379102"
                           z3="7.97044"
                           zFract="0.35232616"/>
                     <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"/>
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                           id="a25"
                           x3="3.63243"
                           xFract="0.06641857"
                           y3="5.12701"
                           yFract="0.57155773"
                           z3="5.69747"
                           zFract="0.24958928"/>
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                           id="a26"
                           x3="4.90729"
                           xFract="0.06697632"
                           y3="7.33615"
                           yFract="0.81783208"
                           z3="5.84728"
                           zFract="0.24928463"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2251"
                           xFract="0.31837222"
                           y3="5.10298"
                           yFract="0.56887887"
                           z3="5.80192"
                           zFract="0.24707301"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52598"
                           xFract="0.32019572"
                           y3="7.33462"
                           yFract="0.81766151"
                           z3="6.00762"
                           zFract="0.24929089"/>
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                           x3="4.79057"
                           xFract="0.14200342"
                           y3="5.78189"
                           yFract="0.64456358"
                           z3="7.97349"
                           zFract="0.35246715"/>
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                           x3="6.0885"
                           xFract="0.14413539"
                           y3="8.00284"
                           yFract="0.8921545"
                           z3="8.00933"
                           zFract="0.34670256"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38266"
                           xFract="0.39264988"
                           y3="5.78039"
                           yFract="0.64439636"
                           z3="8.1324"
                           zFract="0.35248269"/>
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                           id="a32"
                           x3="8.65887"
                           xFract="0.3911141"
                           y3="8.02958"
                           yFract="0.89513547"
                           z3="8.18505"
                           zFract="0.3475262"/>
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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"
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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"/>
                     <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="6.22757"
                           xFract="0.56819835"
                           y3="0.60843"
                           yFract="0.06782762"
                           z3="5.73241"
                           zFract="0.25129491"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5008"
                           xFract="0.56658108"
                           y3="2.8539"
                           yFract="0.31815202"
                           z3="5.84843"
                           zFract="0.2493411"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82168"
                           xFract="0.81807383"
                           y3="0.62433"
                           yFract="0.06960014"
                           z3="5.83026"
                           zFract="0.24839661"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08183"
                           xFract="0.81553815"
                           y3="2.86357"
                           yFract="0.31923003"
                           z3="5.99905"
                           zFract="0.24897903"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38608"
                           xFract="0.6415122"
                           y3="1.30485"
                           yFract="0.14546434"
                           z3="7.88265"
                           zFract="0.34817185"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67867"
                           xFract="0.64119161"
                           y3="3.56067"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" 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"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" 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 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.70">
                  <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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                           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="1.05748"
                           xFract="0.06852564"
                           y3="0.60678"
                           yFract="0.06764368"
                           z3="5.3883"
                           zFract="0.24999138"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37447"
                           xFract="0.07055201"
                           y3="2.86281"
                           yFract="0.31914531"
                           z3="5.52986"
                           zFract="0.24909786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64312"
                           xFract="0.31765013"
                           y3="0.62146"
                           yFract="0.0692802"
                           z3="5.51355"
                           zFract="0.24841145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95302"
                           xFract="0.32037831"
                           y3="2.85251"
                           yFract="0.31799707"
                           z3="5.69463"
                           zFract="0.24944347"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20071"
                           xFract="0.13876927"
                           y3="1.33189"
                           yFract="0.14847875"
                           z3="7.55559"
                           zFract="0.3476684"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51921"
                           xFract="0.14254422"
                           y3="3.55906"
                           yFract="0.39676307"
                           z3="7.7063"
                           zFract="0.34725014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81856"
                           xFract="0.39332685"
                           y3="1.3048"
                           yFract="0.14545876"
                           z3="7.72616"
                           zFract="0.34820211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09014"
                           xFract="0.39267348"
                           y3="3.53004"
                           yFract="0.39352793"
                           z3="7.96979"
                           zFract="0.35230361"/>
                     <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="3.63281"
                           xFract="0.06650029"
                           y3="5.1262"
                           yFract="0.57146743"
                           z3="5.69654"
                           zFract="0.24954569"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90767"
                           xFract="0.06714466"
                           y3="7.33378"
                           yFract="0.81756787"
                           z3="5.84595"
                           zFract="0.24922479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22517"
                           xFract="0.31837232"
                           y3="5.1031"
                           yFract="0.56889225"
                           z3="5.80258"
                           zFract="0.24710373"/>
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                           id="a28"
                           x3="7.52526"
                           xFract="0.32027994"
                           y3="7.33185"
                           yFract="0.81735271"
                           z3="6.0070"
                           zFract="0.24926836"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78994"
                           xFract="0.14209579"
                           y3="5.77913"
                           yFract="0.6442559"
                           z3="7.97487"
                           zFract="0.35253864"/>
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                           x3="6.08909"
                           xFract="0.14427461"
                           y3="8.00136"
                           yFract="0.89198951"
                           z3="8.0093"
                           zFract="0.34670192"/>
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                           id="a31"
                           x3="7.38301"
                           xFract="0.39279256"
                           y3="5.77843"
                           yFract="0.64417786"
                           z3="8.13312"
                           zFract="0.3525189"/>
                     <atom elementType="Cu"
                           id="a32"
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                           xFract="0.39128209"
                           y3="8.02699"
                           yFract="0.89484674"
                           z3="8.18361"
                           zFract="0.34746191"/>
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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"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22661"
                           xFract="0.5681794"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.73145"
                           zFract="0.25125464"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50122"
                           xFract="0.5666289"
                           y3="2.85377"
                           yFract="0.31813753"
                           z3="5.84793"
                           zFract="0.24931653"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82197"
                           xFract="0.81815628"
                           y3="0.62335"
                           yFract="0.06949089"
                           z3="5.83043"
                           zFract="0.24840542"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08228"
                           xFract="0.81566883"
                           y3="2.8620"
                           yFract="0.31905501"
                           z3="5.99821"
                           zFract="0.24894075"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38683"
                           xFract="0.64170131"
                           y3="1.30275"
                           yFract="0.14523023"
                           z3="7.88336"
                           zFract="0.34820667"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6779"
                           xFract="0.64123657"
                           y3="3.55852"
                           yFract="0.39670288"
                           z3="8.02364"
                           zFract="0.34732803"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0061"
                           xFract="0.8932742"
                           y3="1.33188"
                           yFract="0.14847763"
                           z3="8.03299"
                           zFract="0.34765508"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27659"
                           xFract="0.89341118"
                           y3="3.54099"
                           yFract="0.39474864"
                           z3="8.11447"
                           zFract="0.34414136"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 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"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.05792"
                           xFract="0.06856095"
                           y3="0.60691"
                           yFract="0.06765817"
                           z3="5.38812"
                           zFract="0.2499814"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37443"
                           xFract="0.07056424"
                           y3="2.86252"
                           yFract="0.31911298"
                           z3="5.52938"
                           zFract="0.24907583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64275"
                           xFract="0.3176188"
                           y3="0.62138"
                           yFract="0.06927128"
                           z3="5.51371"
                           zFract="0.2484202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95308"
                           xFract="0.32037911"
                           y3="2.8526"
                           yFract="0.3180071"
                           z3="5.69417"
                           zFract="0.24942145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20102"
                           xFract="0.13884421"
                           y3="1.33108"
                           yFract="0.14838845"
                           z3="7.55629"
                           zFract="0.34770186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51959"
                           xFract="0.14257707"
                           y3="3.55913"
                           yFract="0.39677088"
                           z3="7.70634"
                           zFract="0.34725082"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81813"
                           xFract="0.39333526"
                           y3="1.3039"
                           yFract="0.14535843"
                           z3="7.72698"
                           zFract="0.34824351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09072"
                           xFract="0.3927351"
                           y3="3.52994"
                           yFract="0.39351678"
                           z3="7.97019"
                           zFract="0.35232096"/>
                     <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="3.63304"
                           xFract="0.06657028"
                           y3="5.12534"
                           yFract="0.57137156"
                           z3="5.69698"
                           zFract="0.24956721"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90783"
                           xFract="0.06717734"
                           y3="7.33347"
                           yFract="0.81753331"
                           z3="5.84606"
                           zFract="0.24923003"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22487"
                           xFract="0.31840052"
                           y3="5.10207"
                           yFract="0.56877742"
                           z3="5.80302"
                           zFract="0.24712706"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52523"
                           xFract="0.32024928"
                           y3="7.33235"
                           yFract="0.81740845"
                           z3="6.0071"
                           zFract="0.24927233"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79056"
                           xFract="0.14217793"
                           y3="5.77873"
                           yFract="0.6442113"
                           z3="7.97493"
                           zFract="0.35254035"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08882"
                           xFract="0.14428349"
                           y3="8.00073"
                           yFract="0.89191928"
                           z3="8.00944"
                           zFract="0.34671035"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38227"
                           xFract="0.39273991"
                           y3="5.77809"
                           yFract="0.64413996"
                           z3="8.13364"
                           zFract="0.35254612"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65918"
                           xFract="0.39129234"
                           y3="8.02691"
                           yFract="0.89483782"
                           z3="8.18383"
                           zFract="0.34747224"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <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="6.22764"
                           xFract="0.56828563"
                           y3="0.60698"
                           yFract="0.06766597"
                           z3="5.73177"
                           zFract="0.25126695"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5012"
                           xFract="0.56665029"
                           y3="2.85335"
                           yFract="0.31809071"
                           z3="5.84841"
                           zFract="0.24933992"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8215"
                           xFract="0.81813029"
                           y3="0.6230"
                           yFract="0.06945188"
                           z3="5.83037"
                           zFract="0.24840453"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08224"
                           xFract="0.81566053"
                           y3="2.86208"
                           yFract="0.31906393"
                           z3="5.99893"
                           zFract="0.24897468"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38665"
                           xFract="0.64170112"
                           y3="1.30244"
                           yFract="0.14519567"
                           z3="7.88415"
                           zFract="0.34824496"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67861"
                           xFract="0.64134463"
                           y3="3.55781"
                           yFract="0.39662372"
                           z3="8.02239"
                           zFract="0.34726823"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00571"
                           xFract="0.89324316"
                           y3="1.33176"
                           yFract="0.14846426"
                           z3="8.03354"
                           zFract="0.34768234"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2757"
                           xFract="0.89334847"
                           y3="3.54057"
                           yFract="0.39470181"
                           z3="8.1147"
                           zFract="0.34415547"/>
                     <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"
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05814"
                           xFract="0.06859832"
                           y3="0.60662"
                           yFract="0.06762584"
                           z3="5.38781"
                           zFract="0.24996664"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37468"
                           xFract="0.0706345"
                           y3="2.86169"
                           yFract="0.31902045"
                           z3="5.52874"
                           zFract="0.24904632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31763655"
                           y3="0.62066"
                           yFract="0.06919101"
                           z3="5.51376"
                           zFract="0.24842442"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95325"
                           xFract="0.32043885"
                           y3="2.85182"
                           yFract="0.31792014"
                           z3="5.69343"
                           zFract="0.24938738"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20111"
                           xFract="0.13894732"
                           y3="1.32938"
                           yFract="0.14819893"
                           z3="7.55709"
                           zFract="0.34774216"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14259766"
                           y3="3.55815"
                           yFract="0.39666163"
                           z3="7.7059"
                           zFract="0.34723272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81808"
                           xFract="0.39343761"
                           y3="1.30197"
                           yFract="0.14514327"
                           z3="7.72744"
                           zFract="0.34826857"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09209"
                           xFract="0.39295805"
                           y3="3.52831"
                           yFract="0.39333507"
                           z3="7.97041"
                           zFract="0.3523301"/>
                     <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="3.63284"
                           xFract="0.06663979"
                           y3="5.12374"
                           yFract="0.57119319"
                           z3="5.69752"
                           zFract="0.24959592"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90817"
                           xFract="0.06725074"
                           y3="7.33274"
                           yFract="0.81745193"
                           z3="5.84624"
                           zFract="0.24923875"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22462"
                           xFract="0.31846243"
                           y3="5.10052"
                           yFract="0.56860463"
                           z3="5.80319"
                           zFract="0.24713839"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52526"
                           xFract="0.32026106"
                           y3="7.33219"
                           yFract="0.81739062"
                           z3="6.00712"
                           zFract="0.24927345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79095"
                           xFract="0.14225339"
                           y3="5.77805"
                           yFract="0.6441355"
                           z3="7.97491"
                           zFract="0.35253942"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08856"
                           xFract="0.14434999"
                           y3="7.99908"
                           yFract="0.89173534"
                           z3="8.00941"
                           zFract="0.34671244"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38194"
                           xFract="0.39278353"
                           y3="5.77673"
                           yFract="0.64398834"
                           z3="8.13436"
                           zFract="0.35258329"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65918"
                           xFract="0.39137063"
                           y3="8.0255"
                           yFract="0.89468063"
                           z3="8.1836"
                           zFract="0.34746375"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22868"
                           xFract="0.56842837"
                           y3="0.60622"
                           yFract="0.06758125"
                           z3="5.73241"
                           zFract="0.2512954"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50102"
                           xFract="0.5667073"
                           y3="2.85201"
                           yFract="0.31794133"
                           z3="5.84894"
                           zFract="0.24936767"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82114"
                           xFract="0.81814269"
                           y3="0.62215"
                           yFract="0.06935712"
                           z3="5.83037"
                           zFract="0.24840699"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08226"
                           xFract="0.81572465"
                           y3="2.86096"
                           yFract="0.31893907"
                           z3="5.99948"
                           zFract="0.24900242"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38609"
                           xFract="0.64171752"
                           y3="1.30117"
                           yFract="0.14505409"
                           z3="7.88487"
                           zFract="0.34828264"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67891"
                           xFract="0.64145137"
                           y3="3.55641"
                           yFract="0.39646765"
                           z3="8.02135"
                           zFract="0.34722067"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00549"
                           xFract="0.89328409"
                           y3="1.33064"
                           yFract="0.1483394"
                           z3="8.0338"
                           zFract="0.3476971"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27481"
                           xFract="0.89334518"
                           y3="3.53908"
                           yFract="0.39453571"
                           z3="8.11548"
                           zFract="0.3441973"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
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                           xFract="0.74343343"
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                  <formula concise="H3Br3Cu64">
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                     <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <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="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <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="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <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="8.81146"
                           xFract="0.56724422"
                           y3="5.12346"
                           yFract="0.57116198"
                           z3="6.01525"
                           zFract="0.24963426"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09282"
                           xFract="0.56730967"
                           y3="7.35278"
                           yFract="0.81968598"
                           z3="6.17773"
                           zFract="0.24987453"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39655"
                           xFract="0.8177016"
                           y3="5.11318"
                           yFract="0.57001596"
                           z3="6.13807"
                           zFract="0.24798303"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68489"
                           xFract="0.81786646"
                           y3="7.35286"
                           yFract="0.8196949"
                           z3="6.33662"
                           zFract="0.24988655"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95384"
                           xFract="0.6422591"
                           y3="5.76117"
                           yFract="0.64225372"
                           z3="8.19519"
                           zFract="0.34805614"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25872"
                           xFract="0.64273614"
                           y3="8.02402"
                           yFract="0.89451564"
                           z3="8.36531"
                           zFract="0.34853277"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57797"
                           xFract="0.89595883"
                           y3="5.76046"
                           yFract="0.64217457"
                           z3="8.35572"
                           zFract="0.34805429"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89429682"
                           y3="8.02517"
                           yFract="0.89464384"
                           z3="8.50177"
                           zFract="0.34745369"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.33579"
                           xFract="0.29257573"
                           y3="0.53802"
                           yFract="0.05997833"
                           z3="9.67189"
                           zFract="0.44550164"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.63067"
                           xFract="0.80488928"
                           y3="0.52926"
                           yFract="0.05900177"
                           z3="9.99556"
                           zFract="0.44549874"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.13949"
                           xFract="0.72327697"
                           y3="6.3661"
                           yFract="0.70969116"
                           z3="10.35655"
                           zFract="0.44553187"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.03349"
                           xFract="0.21800135"
                           y3="6.57691"
                           yFract="0.7331922"
                           z3="8.94021"
                           zFract="0.39313337"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.40229"
                           xFract="0.48201335"
                           y3="4.20531"
                           yFract="0.46880685"
                           z3="8.93881"
                           zFract="0.3930785"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.67483"
                           xFract="0.21826309"
                           y3="4.20714"
                           yFract="0.46901086"
                           z3="8.77223"
                           zFract="0.39309139"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a41" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a37" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a42" order="S"/>
                     <bond atomRefs2="a8 a34" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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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"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" 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"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-101.51928525</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-101.49819048</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-101.51225366</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4196</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7397555E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
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                  <bond atomRefs2="a37 a44" order="S"/>
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                  <bond atomRefs2="a43 a44" order="S"/>
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                  <bond atomRefs2="a46 a69" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a66" order="S"/>
                  <bond atomRefs2="a48 a59" 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 a60" order="S"/>
                  <bond atomRefs2="a53 a58" 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 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 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a67" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
               </bondArray>
               <formula concise="H3Br3Cu64">
                  <atomArray count="3 3 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4306.655999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
