<?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"
                        xFract="0.7434335"
                        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"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.82405982"
                        xFract="0.57063555"
                        y3="5.08432208"
                        yFract="0.56679889"
                        z3="6.0364751"
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                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10260759"
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                  <atom elementType="Cu"
                        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"
                        zFract="0.3491679"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.88221926"
                        xFract="0.89788995"
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                        yFract="0.89139499"
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                        y3="6.44860857"
                        yFract="0.71888919"
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                  <bond atomRefs2="a5 a6" order="S"/>
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                        xFract="0.81748078"
                        y3="2.84533177"
                        yFract="0.31719684"
                        z3="5.99800514"
                        zFract="0.24893247"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.38390263"
                        xFract="0.64284879"
                        y3="1.27699043"
                        yFract="0.14235856"
                        z3="7.89088561"
                        zFract="0.34861297"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.67105355"
                        xFract="0.64065392"
                        y3="3.55709443"
                        yFract="0.39654395"
                        z3="8.06074972"
                        zFract="0.34909988"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="10.00129379"
                        xFract="0.89689869"
                        y3="1.25824421"
                        yFract="0.14026873"
                        z3="8.06080304"
                        zFract="0.3491033"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27426183"
                        xFract="0.89386247"
                        y3="3.52881053"
                        yFract="0.39339087"
                        z3="8.10588535"
                        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"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.82405987"
                        xFract="0.57063555"
                        y3="5.08432208"
                        yFract="0.56679889"
                        z3="6.03647504"
                        zFract="0.25066402"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10260759"
                        xFract="0.56909498"
                        y3="7.33766773"
                        yFract="0.81800127"
                        z3="6.15194259"
                        zFract="0.24865566"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39332904"
                        xFract="0.8175583"
                        y3="5.11015359"
                        yFract="0.56967858"
                        z3="6.15937256"
                        zFract="0.24900179"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67389419"
                        xFract="0.81767017"
                        y3="7.33725398"
                        yFract="0.81795515"
                        z3="6.3094944"
                        zFract="0.24866538"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.93998938"
                        xFract="0.64079017"
                        y3="5.76351222"
                        yFract="0.64251483"
                        z3="8.21865191"
                        zFract="0.34919841"/>
                  <atom elementType="Cu"
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                        x3="11.25916582"
                        xFract="0.64262189"
                        y3="8.0268534"
                        yFract="0.89483151"
                        z3="8.36665033"
                        zFract="0.34858995"/>
                  <atom elementType="Cu"
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                        x3="12.58844771"
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                        y3="5.762781"
                        yFract="0.64243331"
                        z3="8.38006222"
                        zFract="0.34916791"/>
                  <atom elementType="Cu"
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                        x3="13.88221923"
                        xFract="0.89788995"
                        y3="7.99602703"
                        yFract="0.89139499"
                        z3="8.44399506"
                        zFract="0.34471935"/>
                  <atom elementType="Br"
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                        x3="3.3882891"
                        xFract="0.21830861"
                        y3="1.96680323"
                        yFract="0.21925871"
                        z3="9.74892162"
                        zFract="0.44659593"/>
                  <atom elementType="Br"
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                        x3="8.56778355"
                        xFract="0.7189898"
                        y3="1.96666305"
                        yFract="0.21924308"
                        z3="10.06790251"
                        zFract="0.44669049"/>
                  <atom elementType="Br"
                        id="a67"
                        x3="11.14169734"
                        xFract="0.71890855"
                        y3="6.44860857"
                        yFract="0.71888919"
                        z3="10.38241408"
                        zFract="0.44660718"/>
                  <atom elementType="H"
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                        x3="6.06738578"
                        xFract="0.22103363"
                        y3="6.58130831"
                        yFract="0.73368252"
                        z3="9.30824326"
                        zFract="0.41038083"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a5 a12" order="S"/>
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                  <bond atomRefs2="a8 a57" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
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                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
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                  <bond atomRefs2="a13 a65" order="S"/>
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                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
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                  <bond atomRefs2="a14 a15" order="S"/>
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                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
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                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
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                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
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                  <bond atomRefs2="a31 a61" order="S"/>
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                  <bond atomRefs2="a33 a35" order="S"/>
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                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
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                  <bond atomRefs2="a36 a40" order="S"/>
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                  <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"/>
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                  <bond atomRefs2="a41 a45" order="S"/>
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                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
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                  <bond atomRefs2="a45 a66" order="S"/>
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                  <bond atomRefs2="a45 a46" order="S"/>
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                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a66" order="S"/>
                  <bond atomRefs2="a47 a48" 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="HBr3Cu64">
                  <atomArray count="1 3 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4306.655999999995</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">726.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.05621"
                           xFract="0.0670668"
                           y3="0.63084"
                           yFract="0.07032588"
                           z3="5.40329"
                           zFract="0.25066163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35891"
                           xFract="0.07000859"
                           y3="2.84551"
                           yFract="0.31721671"
                           z3="5.52571"
                           zFract="0.24897598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64725"
                           xFract="0.31831812"
                           y3="0.61662"
                           yFract="0.06874064"
                           z3="5.51893"
                           zFract="0.24866128"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92781"
                           xFract="0.31826347"
                           y3="2.84671"
                           yFract="0.31735048"
                           z3="5.67623"
                           zFract="0.24865835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20203"
                           xFract="0.14296507"
                           y3="1.25863"
                           yFract="0.14031174"
                           z3="7.58463"
                           zFract="0.34915616"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52054"
                           xFract="0.14274054"
                           y3="3.55784"
                           yFract="0.39662707"
                           z3="7.74601"
                           zFract="0.34912065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82098"
                           xFract="0.39513731"
                           y3="1.27641"
                           yFract="0.14229385"
                           z3="7.73387"
                           zFract="0.34860606"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10176"
                           xFract="0.39186258"
                           y3="3.56487"
                           yFract="0.39741077"
                           z3="7.81044"
                           zFract="0.34469862"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6142"
                           xFract="0.06703311"
                           y3="5.08421"
                           yFract="0.5667864"
                           z3="5.71727"
                           zFract="0.25064693"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92349"
                           xFract="0.06833182"
                           y3="7.33994"
                           yFract="0.81825458"
                           z3="5.81351"
                           zFract="0.24763932"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2227"
                           xFract="0.31857836"
                           y3="5.09509"
                           yFract="0.5679993"
                           z3="5.81346"
                           zFract="0.24763722"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51156"
                           xFract="0.31852583"
                           y3="7.33959"
                           yFract="0.81821557"
                           z3="5.97235"
                           zFract="0.24766124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82277"
                           xFract="0.14508714"
                           y3="5.78241"
                           yFract="0.64462155"
                           z3="7.85135"
                           zFract="0.34661451"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08934"
                           xFract="0.14495293"
                           y3="7.98958"
                           yFract="0.89067628"
                           z3="8.00849"
                           zFract="0.34668268"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36739"
                           xFract="0.39112273"
                           y3="5.78131"
                           yFract="0.64449892"
                           z3="8.00824"
                           zFract="0.34667112"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64767"
                           xFract="0.39188064"
                           y3="7.99628"
                           yFract="0.89142319"
                           z3="8.12454"
                           zFract="0.34476111"/>
                     <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="6.22695"
                           xFract="0.56812897"
                           y3="0.6086"
                           yFract="0.06784657"
                           z3="5.7398"
                           zFract="0.25164485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52247"
                           xFract="0.5690623"
                           y3="2.84694"
                           yFract="0.31737612"
                           z3="5.83458"
                           zFract="0.24863718"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81331"
                           xFract="0.81769678"
                           y3="0.61655"
                           yFract="0.06873283"
                           z3="5.83486"
                           zFract="0.24865064"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09145"
                           xFract="0.81748095"
                           y3="2.84533"
                           yFract="0.31719664"
                           z3="5.99801"
                           zFract="0.2489327"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3839"
                           xFract="0.64284856"
                           y3="1.27699"
                           yFract="0.14235851"
                           z3="7.89089"
                           zFract="0.34861319"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67105"
                           xFract="0.64065382"
                           y3="3.55709"
                           yFract="0.39654346"
                           z3="8.06075"
                           zFract="0.34909991"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00129"
                           xFract="0.89689855"
                           y3="1.25824"
                           yFract="0.14026826"
                           z3="8.0608"
                           zFract="0.34910318"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27426"
                           xFract="0.89386232"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.10589"
                           zFract="0.34376388"/>
                     <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="8.82406"
                           xFract="0.57063568"
                           y3="5.08432"
                           yFract="0.56679866"
                           z3="6.03648"
                           zFract="0.25066425"/>
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                  <formula concise="HBr3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.49343384"
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                           y3="0.61651"
                           yFract="0.06872837"
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                           zFract="0.24867319"/>
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                           yFract="0.31735829"
                           z3="5.6764"
                           zFract="0.24866624"/>
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                           yFract="0.14229385"
                           z3="7.73399"
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                           yFract="0.39730152"
                           z3="7.80997"
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                           yFract="0.91843362"
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                           y3="5.99601"
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                           z3="1.74864"
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                           yFract="0.91843362"
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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 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" 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="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.05605"
                           xFract="0.067289"
                           y3="0.62656"
                           yFract="0.06984874"
                           z3="5.40657"
                           zFract="0.25082389"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35856"
                           xFract="0.06995255"
                           y3="2.84591"
                           yFract="0.3172613"
                           z3="5.52482"
                           zFract="0.24893436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64668"
                           xFract="0.31828801"
                           y3="0.61617"
                           yFract="0.06869047"
                           z3="5.51986"
                           zFract="0.24870753"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9278"
                           xFract="0.31824696"
                           y3="2.84699"
                           yFract="0.3173817"
                           z3="5.67691"
                           zFract="0.24868997"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20219"
                           xFract="0.14293001"
                           y3="1.25954"
                           yFract="0.14041319"
                           z3="7.58384"
                           zFract="0.34911693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5204"
                           xFract="0.14272034"
                           y3="3.55796"
                           yFract="0.39664045"
                           z3="7.7454"
                           zFract="0.3490921"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82087"
                           xFract="0.39512501"
                           y3="1.27644"
                           yFract="0.1422972"
                           z3="7.73434"
                           zFract="0.34862849"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10189"
                           xFract="0.39209227"
                           y3="3.56096"
                           yFract="0.39697489"
                           z3="7.80856"
                           zFract="0.34461613"/>
                     <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="3.61726"
                           xFract="0.06722839"
                           y3="5.08602"
                           yFract="0.56698817"
                           z3="5.72059"
                           zFract="0.25079161"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92296"
                           xFract="0.06823283"
                           y3="7.3408"
                           yFract="0.81835046"
                           z3="5.8090"
                           zFract="0.24742677"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22303"
                           xFract="0.31864469"
                           y3="5.09447"
                           yFract="0.56793018"
                           z3="5.80963"
                           zFract="0.24745672"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51292"
                           xFract="0.31860843"
                           y3="7.34047"
                           yFract="0.81831367"
                           z3="5.96736"
                           zFract="0.24742057"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83082"
                           xFract="0.14556265"
                           y3="5.78786"
                           yFract="0.64522911"
                           z3="7.8696"
                           zFract="0.34744266"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08862"
                           xFract="0.14569742"
                           y3="7.97492"
                           yFract="0.88904199"
                           z3="8.03089"
                           zFract="0.34776539"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35589"
                           xFract="0.38963458"
                           y3="5.78809"
                           yFract="0.64525475"
                           z3="8.0280"
                           zFract="0.34762465"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6516"
                           xFract="0.39213337"
                           y3="7.99857"
                           yFract="0.89167848"
                           z3="8.1233"
                           zFract="0.34468748"/>
                     <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="6.22703"
                           xFract="0.56812893"
                           y3="0.60874"
                           yFract="0.06786218"
                           z3="5.73993"
                           zFract="0.25165052"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52245"
                           xFract="0.56904148"
                           y3="2.84728"
                           yFract="0.31741403"
                           z3="5.8353"
                           zFract="0.24867061"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81371"
                           xFract="0.81775488"
                           y3="0.6162"
                           yFract="0.06869381"
                           z3="5.83574"
                           zFract="0.24869156"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09194"
                           xFract="0.81750833"
                           y3="2.84569"
                           yFract="0.31723677"
                           z3="5.99719"
                           zFract="0.24889202"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38399"
                           xFract="0.64285171"
                           y3="1.27709"
                           yFract="0.14236966"
                           z3="7.89143"
                           zFract="0.34863822"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67138"
                           xFract="0.6406885"
                           y3="3.55704"
                           yFract="0.39653789"
                           z3="8.06016"
                           zFract="0.34907122"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00121"
                           xFract="0.89684862"
                           y3="1.2590"
                           yFract="0.14035299"
                           z3="8.06009"
                           zFract="0.34906866"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27423"
                           xFract="0.89386109"
                           y3="3.52878"
                           yFract="0.39338747"
                           z3="8.1064"
                           zFract="0.34378806"/>
                     <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="8.82056"
                           xFract="0.57018685"
                           y3="5.08631"
                           yFract="0.5670205"
                           z3="6.03956"
                           zFract="0.25081625"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10197"
                           xFract="0.56904433"
                           y3="7.33747"
                           yFract="0.81797923"
                           z3="6.15285"
                           zFract="0.24870062"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3934"
                           xFract="0.81759591"
                           y3="5.1096"
                           yFract="0.56961687"
                           z3="6.15852"
                           zFract="0.24896231"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67428"
                           xFract="0.81771213"
                           y3="7.33717"
                           yFract="0.81794579"
                           z3="6.31033"
                           zFract="0.24870381"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94061"
                           xFract="0.64086362"
                           y3="5.76327"
                           yFract="0.64248783"
                           z3="8.21797"
                           zFract="0.34916487"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25912"
                           xFract="0.64262043"
                           y3="8.0268"
                           yFract="0.89482556"
                           z3="8.36713"
                           zFract="0.34861279"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58835"
                           xFract="0.89684504"
                           y3="5.76257"
                           yFract="0.64240979"
                           z3="8.37939"
                           zFract="0.34913684"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87862"
                           xFract="0.89741747"
                           y3="7.99827"
                           yFract="0.89164504"
                           z3="8.44212"
                           zFract="0.34463758"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38831"
                           xFract="0.21830303"
                           y3="1.96694"
                           yFract="0.21927395"
                           z3="9.74804"
                           zFract="0.44655408"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.56769"
                           xFract="0.71899259"
                           y3="1.96645"
                           yFract="0.21921933"
                           z3="10.06663"
                           zFract="0.44663112"/>
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                  <formula concise="HBr3Cu64">
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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="0.31742852"
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                           yFract="0.3963205"
                           z3="7.80573"
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                           y3="8.23857"
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                           yFract="0.66843362"
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                           yFract="0.74343384"
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                           yFract="0.56782873"
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <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="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.05536"
                           xFract="0.0682935"
                           y3="0.60727"
                           yFract="0.0676983"
                           z3="5.42131"
                           zFract="0.25155308"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35697"
                           xFract="0.0696989"
                           y3="2.84771"
                           yFract="0.31746196"
                           z3="5.52084"
                           zFract="0.24874829"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64413"
                           xFract="0.31815535"
                           y3="0.61412"
                           yFract="0.06846194"
                           z3="5.52404"
                           zFract="0.24891539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92775"
                           xFract="0.31817271"
                           y3="2.84824"
                           yFract="0.31752105"
                           z3="5.67996"
                           zFract="0.24883183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20293"
                           xFract="0.14277442"
                           y3="1.26363"
                           yFract="0.14086914"
                           z3="7.58027"
                           zFract="0.34893964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51981"
                           xFract="0.14263443"
                           y3="3.55848"
                           yFract="0.39669842"
                           z3="7.74264"
                           zFract="0.3489628"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82037"
                           xFract="0.39507001"
                           y3="1.27656"
                           yFract="0.14231057"
                           z3="7.73648"
                           zFract="0.34873063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10248"
                           xFract="0.39312665"
                           y3="3.54336"
                           yFract="0.39501284"
                           z3="7.80007"
                           zFract="0.34424352"/>
                     <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="3.63102"
                           xFract="0.0681037"
                           y3="5.09421"
                           yFract="0.56790119"
                           z3="5.73554"
                           zFract="0.25144312"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92057"
                           xFract="0.06778801"
                           y3="7.34465"
                           yFract="0.81877965"
                           z3="5.78872"
                           zFract="0.24647104"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22455"
                           xFract="0.31894378"
                           y3="5.09173"
                           yFract="0.56762472"
                           z3="5.79242"
                           zFract="0.24664547"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51905"
                           xFract="0.31897997"
                           y3="7.34445"
                           yFract="0.81875736"
                           z3="5.94492"
                           zFract="0.24633819"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.86707"
                           xFract="0.14770511"
                           y3="5.81238"
                           yFract="0.6479626"
                           z3="7.95173"
                           zFract="0.35116951"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08539"
                           xFract="0.14904802"
                           y3="7.90896"
                           yFract="0.88168878"
                           z3="8.13172"
                           zFract="0.35263897"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.30416"
                           xFract="0.38293987"
                           y3="5.8186"
                           yFract="0.648656"
                           z3="8.11691"
                           zFract="0.35191504"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66931"
                           xFract="0.39327277"
                           y3="8.00888"
                           yFract="0.89282784"
                           z3="8.11772"
                           zFract="0.34435606"/>
                     <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="6.22741"
                           xFract="0.56813179"
                           y3="0.60935"
                           yFract="0.06793018"
                           z3="5.74053"
                           zFract="0.25167669"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52239"
                           xFract="0.56894905"
                           y3="2.84884"
                           yFract="0.31758794"
                           z3="5.83852"
                           zFract="0.24882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81551"
                           xFract="0.81801384"
                           y3="0.61467"
                           yFract="0.06852325"
                           z3="5.83971"
                           zFract="0.24887611"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09416"
                           xFract="0.81763407"
                           y3="2.84729"
                           yFract="0.31741514"
                           z3="5.99354"
                           zFract="0.24871085"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38438"
                           xFract="0.64286553"
                           y3="1.27752"
                           yFract="0.14241759"
                           z3="7.89385"
                           zFract="0.34875048"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67285"
                           xFract="0.64084392"
                           y3="3.5568"
                           yFract="0.39651113"
                           z3="8.0575"
                           zFract="0.34894196"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00084"
                           xFract="0.89662293"
                           y3="1.26242"
                           yFract="0.14073425"
                           z3="8.05689"
                           zFract="0.34891314"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27411"
                           xFract="0.89385615"
                           y3="3.52866"
                           yFract="0.39337409"
                           z3="8.1087"
                           zFract="0.34389705"/>
                     <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="8.80479"
                           xFract="0.56816656"
                           y3="5.09524"
                           yFract="0.56801602"
                           z3="6.05345"
                           zFract="0.25150175"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0991"
                           xFract="0.56881521"
                           y3="7.3366"
                           yFract="0.81788224"
                           z3="6.15692"
                           zFract="0.24890225"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3937"
                           xFract="0.81776207"
                           y3="5.10713"
                           yFract="0.56934151"
                           z3="6.1547"
                           zFract="0.24878546"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67602"
                           xFract="0.81790198"
                           y3="7.33678"
                           yFract="0.81790231"
                           z3="6.31406"
                           zFract="0.2488753"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9434"
                           xFract="0.64119439"
                           y3="5.76217"
                           yFract="0.6423652"
                           z3="8.21487"
                           zFract="0.3490125"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25892"
                           xFract="0.64261387"
                           y3="8.02657"
                           yFract="0.89479992"
                           z3="8.36931"
                           zFract="0.34871653"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5879"
                           xFract="0.89685485"
                           y3="5.76161"
                           yFract="0.64230277"
                           z3="8.37639"
                           zFract="0.3489983"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86242"
                           xFract="0.89529175"
                           y3="8.00835"
                           yFract="0.89276876"
                           z3="8.43367"
                           zFract="0.34426908"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38839"
                           xFract="0.218278"
                           y3="1.96753"
                           yFract="0.21933973"
                           z3="9.7441"
                           zFract="0.44636709"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.56725"
                           xFract="0.7190017"
                           y3="1.96552"
                           yFract="0.21911565"
                           z3="10.06092"
                           zFract="0.44636472"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.14233"
                           xFract="0.71895907"
                           y3="6.4488"
                           yFract="0.71891053"
                           z3="10.37793"
                           zFract="0.44639362"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.08361"
                           xFract="0.22222534"
                           y3="6.58809"
                           yFract="0.73443854"
                           z3="9.05307"
                           zFract="0.39829138"/>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a7 a42" order="S"/>
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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"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 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="HBr3Cu64">
                     <atomArray count="1 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.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.05564"
                           xFract="0.06787854"
                           y3="0.61523"
                           yFract="0.06858568"
                           z3="5.41523"
                           zFract="0.25125231"/>
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                           x3="2.35763"
                           xFract="0.06980379"
                           y3="2.84697"
                           yFract="0.31737947"
                           z3="5.52248"
                           zFract="0.24882495"/>
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                           id="a11"
                           x3="3.64518"
                           xFract="0.31821021"
                           y3="0.61496"
                           yFract="0.06855558"
                           z3="5.52232"
                           zFract="0.24882986"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92777"
                           xFract="0.31820296"
                           y3="2.84773"
                           yFract="0.31746419"
                           z3="5.67871"
                           zFract="0.24877369"/>
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                           x3="2.20263"
                           xFract="0.14283927"
                           y3="1.26194"
                           yFract="0.14068074"
                           z3="7.58174"
                           zFract="0.34901264"/>
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                           x3="3.52006"
                           xFract="0.14267081"
                           y3="3.55826"
                           yFract="0.39667389"
                           z3="7.74378"
                           zFract="0.34901619"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82057"
                           xFract="0.39509212"
                           y3="1.27651"
                           yFract="0.142305"
                           z3="7.7356"
                           zFract="0.34868865"/>
                     <atom elementType="Cu"
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                           x3="6.10224"
                           xFract="0.39270029"
                           y3="3.55062"
                           yFract="0.39582219"
                           z3="7.80357"
                           zFract="0.34439712"/>
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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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                           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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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62534"
                           xFract="0.06774234"
                           y3="5.09083"
                           yFract="0.56752439"
                           z3="5.72938"
                           zFract="0.25117471"/>
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                           xFract="0.06797144"
                           y3="7.34307"
                           yFract="0.81860352"
                           z3="5.79708"
                           zFract="0.24686499"/>
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                           x3="6.22393"
                           xFract="0.3188211"
                           y3="5.09286"
                           yFract="0.5677507"
                           z3="5.79952"
                           zFract="0.24698013"/>
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                           x3="7.51653"
                           xFract="0.31882744"
                           y3="7.34281"
                           yFract="0.81857453"
                           z3="5.95418"
                           zFract="0.24678481"/>
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                           x3="4.85212"
                           xFract="0.1468214"
                           y3="5.80227"
                           yFract="0.64683554"
                           z3="7.91786"
                           zFract="0.34963257"/>
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                           x3="6.08672"
                           xFract="0.14766614"
                           y3="7.93616"
                           yFract="0.88472103"
                           z3="8.09014"
                           zFract="0.35062922"/>
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                           x3="7.32549"
                           xFract="0.38570031"
                           y3="5.80602"
                           yFract="0.64725359"
                           z3="8.08024"
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                           x3="8.66201"
                           xFract="0.39280313"
                           y3="8.00463"
                           yFract="0.89235405"
                           z3="8.12002"
                           zFract="0.34449267"/>
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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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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           zFract="0.05000413"/>
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                           z3="3.48969"
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                           z3="3.64797"
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                           yFract="0.49343384"
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                           z3="5.52247"
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                           z3="7.74368"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.09113"
                           yFract="0.56755784"
                           z3="5.72993"
                           zFract="0.25119867"/>
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                           y3="7.34321"
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                           y3="5.09276"
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                           y3="7.34296"
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                           z3="7.92089"
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                           z3="8.09385"
                           zFract="0.35080853"/>
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                           y3="5.80714"
                           yFract="0.64737844"
                           z3="8.08351"
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                           xFract="0.39284486"
                           y3="8.00501"
                           yFract="0.89239641"
                           z3="8.11982"
                           zFract="0.34448073"/>
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                           z3="1.74864"
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                           zFract="0.05000394"/>
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                           z3="5.83731"
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="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"/>
                     <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="HBr3Cu64">
                     <atomArray count="1 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.9">
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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="1.05524"
                           xFract="0.06817251"
                           y3="0.60924"
                           yFract="0.06791792"
                           z3="5.42136"
                           zFract="0.2515525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35739"
                           xFract="0.06976782"
                           y3="2.8472"
                           yFract="0.31740511"
                           z3="5.52175"
                           zFract="0.24879084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64505"
                           xFract="0.31815766"
                           y3="0.61568"
                           yFract="0.06863584"
                           z3="5.52212"
                           zFract="0.24881961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92706"
                           xFract="0.31815099"
                           y3="2.84743"
                           yFract="0.31743075"
                           z3="5.67831"
                           zFract="0.24875738"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2013"
                           xFract="0.14279233"
                           y3="1.26047"
                           yFract="0.14051686"
                           z3="7.58086"
                           zFract="0.34897744"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52105"
                           xFract="0.14264545"
                           y3="3.56044"
                           yFract="0.39691692"
                           z3="7.74329"
                           zFract="0.34898659"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82079"
                           xFract="0.39511006"
                           y3="1.27657"
                           yFract="0.14231169"
                           z3="7.73584"
                           zFract="0.34869923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10232"
                           xFract="0.39277744"
                           y3="3.54937"
                           yFract="0.39568284"
                           z3="7.80179"
                           zFract="0.34431505"/>
                     <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="3.62935"
                           xFract="0.0679978"
                           y3="5.09321"
                           yFract="0.56778971"
                           z3="5.73496"
                           zFract="0.25142226"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9223"
                           xFract="0.06804686"
                           y3="7.3430"
                           yFract="0.81859571"
                           z3="5.79929"
                           zFract="0.24696717"/>
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                           id="a27"
                           x3="6.22405"
                           xFract="0.31878661"
                           y3="5.09369"
                           yFract="0.56784322"
                           z3="5.80194"
                           zFract="0.2470925"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51592"
                           xFract="0.3187757"
                           y3="7.34268"
                           yFract="0.81856004"
                           z3="5.95606"
                           zFract="0.24687543"/>
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                           id="a29"
                           x3="4.84654"
                           xFract="0.14645249"
                           y3="5.7992"
                           yFract="0.64649329"
                           z3="7.92744"
                           zFract="0.3501055"/>
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                           id="a30"
                           x3="6.08641"
                           xFract="0.14690316"
                           y3="7.94936"
                           yFract="0.88619257"
                           z3="8.09707"
                           zFract="0.35093482"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3315"
                           xFract="0.3864945"
                           y3="5.80218"
                           yFract="0.6468255"
                           z3="8.09042"
                           zFract="0.35061458"/>
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                           id="a32"
                           x3="8.66381"
                           xFract="0.39290382"
                           y3="8.00595"
                           yFract="0.8925012"
                           z3="8.1184"
                           zFract="0.34440889"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <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="6.22727"
                           xFract="0.56812825"
                           y3="0.60917"
                           yFract="0.06791011"
                           z3="5.74073"
                           zFract="0.25168682"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5232"
                           xFract="0.56907511"
                           y3="2.84798"
                           yFract="0.31749206"
                           z3="5.83696"
                           zFract="0.24874555"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81499"
                           xFract="0.81788361"
                           y3="0.61611"
                           yFract="0.06868378"
                           z3="5.83786"
                           zFract="0.24878798"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0936"
                           xFract="0.81760493"
                           y3="2.84684"
                           yFract="0.31736498"
                           z3="5.99446"
                           zFract="0.24875659"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38394"
                           xFract="0.64283355"
                           y3="1.27733"
                           yFract="0.14239641"
                           z3="7.89306"
                           zFract="0.34871482"/>
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                  <formula concise="HBr3Cu64">
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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="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" 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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05404"
                           xFract="0.06898888"
                           y3="0.59245"
                           yFract="0.06604617"
                           z3="5.43912"
                           zFract="0.25242138"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35682"
                           xFract="0.0696844"
                           y3="2.84771"
                           yFract="0.31746196"
                           z3="5.51989"
                           zFract="0.24870393"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64494"
                           xFract="0.31800764"
                           y3="0.61819"
                           yFract="0.06891566"
                           z3="5.52102"
                           zFract="0.24876387"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92483"
                           xFract="0.3179954"
                           y3="2.84635"
                           yFract="0.31731035"
                           z3="5.67669"
                           zFract="0.24868923"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1970"
                           xFract="0.14266266"
                           y3="1.25532"
                           yFract="0.13994274"
                           z3="7.57846"
                           zFract="0.34888529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52426"
                           xFract="0.14257536"
                           y3="3.56729"
                           yFract="0.39768055"
                           z3="7.74205"
                           zFract="0.34890742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82154"
                           xFract="0.395172"
                           y3="1.27676"
                           yFract="0.14233287"
                           z3="7.73636"
                           zFract="0.34872126"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10252"
                           xFract="0.39290339"
                           y3="3.54745"
                           yFract="0.39546879"
                           z3="7.79715"
                           zFract="0.3440989"/>
                     <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="3.64048"
                           xFract="0.06870828"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.75094"
                           zFract="0.25213261"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92493"
                           xFract="0.0683383"
                           y3="7.34233"
                           yFract="0.81852102"
                           z3="5.80867"
                           zFract="0.24740297"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22427"
                           xFract="0.31864405"
                           y3="5.09664"
                           yFract="0.56817209"
                           z3="5.81167"
                           zFract="0.2475457"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51327"
                           xFract="0.31856729"
                           y3="7.34182"
                           yFract="0.81846417"
                           z3="5.96468"
                           zFract="0.24729094"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82459"
                           xFract="0.14503262"
                           y3="5.78656"
                           yFract="0.64508419"
                           z3="7.94829"
                           zFract="0.35117301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0858"
                           xFract="0.14408652"
                           y3="7.99902"
                           yFract="0.89172865"
                           z3="8.10731"
                           zFract="0.35133645"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35662"
                           xFract="0.38979844"
                           y3="5.78641"
                           yFract="0.64506747"
                           z3="8.11237"
                           zFract="0.35160336"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66749"
                           xFract="0.39309407"
                           y3="8.00893"
                           yFract="0.89283341"
                           z3="8.11391"
                           zFract="0.34418159"/>
                     <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="6.22727"
                           xFract="0.56812048"
                           y3="0.60931"
                           yFract="0.06792572"
                           z3="5.74207"
                           zFract="0.25174977"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52569"
                           xFract="0.56936301"
                           y3="2.84713"
                           yFract="0.3173973"
                           z3="5.83586"
                           zFract="0.24868792"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8155"
                           xFract="0.81778131"
                           y3="0.61884"
                           yFract="0.06898812"
                           z3="5.83672"
                           zFract="0.2487282"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09445"
                           xFract="0.81766044"
                           y3="2.84732"
                           yFract="0.31741849"
                           z3="5.99303"
                           zFract="0.24868592"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38301"
                           xFract="0.64274865"
                           y3="1.27724"
                           yFract="0.14238638"
                           z3="7.89344"
                           zFract="0.34873557"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66821"
                           xFract="0.63979511"
                           y3="3.56761"
                           yFract="0.39771623"
                           z3="8.05577"
                           zFract="0.34885573"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00812"
                           xFract="0.89785697"
                           y3="1.25287"
                           yFract="0.13966962"
                           z3="8.05523"
                           zFract="0.34882981"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27445"
                           xFract="0.89385736"
                           y3="3.52923"
                           yFract="0.39343763"
                           z3="8.10768"
                           zFract="0.34384703"/>
                     <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"
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                           zFract="0.24875916"/>
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                  <formula concise="HBr3Cu64">
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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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                           yFract="0.31731704"
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                           zFract="0.24864204"/>
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 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 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" 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="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0548"
                           xFract="0.06880079"
                           y3="0.59716"
                           yFract="0.06657124"
                           z3="5.42754"
                           zFract="0.25186533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35511"
                           xFract="0.06948467"
                           y3="2.84833"
                           yFract="0.31753108"
                           z3="5.51993"
                           zFract="0.24870972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64642"
                           xFract="0.3180141"
                           y3="0.62065"
                           yFract="0.0691899"
                           z3="5.51631"
                           zFract="0.24853341"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92477"
                           xFract="0.31797961"
                           y3="2.84653"
                           yFract="0.31733042"
                           z3="5.67361"
                           zFract="0.24854389"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20877"
                           xFract="0.14317179"
                           y3="1.26664"
                           yFract="0.14120469"
                           z3="7.58653"
                           zFract="0.34921292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52428"
                           xFract="0.1430543"
                           y3="3.5587"
                           yFract="0.39672294"
                           z3="7.7471"
                           zFract="0.34915982"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81911"
                           xFract="0.39479384"
                           y3="1.27934"
                           yFract="0.14262049"
                           z3="7.73719"
                           zFract="0.3487631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10227"
                           xFract="0.3927826"
                           y3="3.54919"
                           yFract="0.39566277"
                           z3="7.79742"
                           zFract="0.34410945"/>
                     <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="3.64491"
                           xFract="0.06898657"
                           y3="5.10249"
                           yFract="0.56882425"
                           z3="5.74859"
                           zFract="0.25200451"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92554"
                           xFract="0.0686366"
                           y3="7.33802"
                           yFract="0.81804054"
                           z3="5.82175"
                           zFract="0.24802512"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22255"
                           xFract="0.31830565"
                           y3="5.09974"
                           yFract="0.56851768"
                           z3="5.82422"
                           zFract="0.24813722"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51062"
                           xFract="0.31849938"
                           y3="7.33843"
                           yFract="0.81808625"
                           z3="5.97933"
                           zFract="0.24799499"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82821"
                           xFract="0.14505935"
                           y3="5.79238"
                           yFract="0.645733"
                           z3="7.9497"
                           zFract="0.35121933"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08625"
                           xFract="0.14357804"
                           y3="8.00896"
                           yFract="0.89283676"
                           z3="8.09114"
                           zFract="0.35055614"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36629"
                           xFract="0.39080871"
                           y3="5.78505"
                           yFract="0.64491586"
                           z3="8.10256"
                           zFract="0.3511152"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66671"
                           xFract="0.3930792"
                           y3="8.00784"
                           yFract="0.8927119"
                           z3="8.11391"
                           zFract="0.34418566"/>
                     <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="0.56812854"
                           y3="0.60913"
                           yFract="0.06790565"
                           z3="5.74202"
                           zFract="0.25174777"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5269"
                           xFract="0.56949163"
                           y3="2.84692"
                           yFract="0.31737389"
                           z3="5.83214"
                           zFract="0.24850938"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81507"
                           xFract="0.81762702"
                           y3="0.62087"
                           yFract="0.06921442"
                           z3="5.83206"
                           zFract="0.24850633"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09612"
                           xFract="0.81776911"
                           y3="2.84827"
                           yFract="0.31752439"
                           z3="5.99366"
                           zFract="0.24870921"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38592"
                           xFract="0.64288334"
                           y3="1.27988"
                           yFract="0.14268069"
                           z3="7.8945"
                           zFract="0.34877274"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6693"
                           xFract="0.64050743"
                           y3="3.55668"
                           yFract="0.39649775"
                           z3="8.06169"
                           zFract="0.34914996"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99548"
                           xFract="0.8959682"
                           y3="1.26488"
                           yFract="0.14100849"
                           z3="8.06251"
                           zFract="0.34918948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27477"
                           xFract="0.89384943"
                           y3="3.52993"
                           yFract="0.39351567"
                           z3="8.10612"
                           zFract="0.34377138"/>
                     <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="8.7907"
                           xFract="0.56641361"
                           y3="5.10228"
                           yFract="0.56880083"
                           z3="6.06487"
                           zFract="0.2520691"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10525"
                           xFract="0.56947523"
                           y3="7.33542"
                           yFract="0.8177507"
                           z3="6.14986"
                           zFract="0.2485536"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39342"
                           xFract="0.81781608"
                           y3="5.10567"
                           yFract="0.56917875"
                           z3="6.15362"
                           zFract="0.24873778"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67184"
                           xFract="0.817579"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.3068"
                           zFract="0.2485475"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94353"
                           xFract="0.64094152"
                           y3="5.76695"
                           yFract="0.64289807"
                           z3="8.21956"
                           zFract="0.34922527"/>
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                           id="a62"
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HBr3Cu64">
                     <atomArray count="1 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.14">
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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="1.27381"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           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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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
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                           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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                           y3="0.5965"
                           yFract="0.06649766"
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                           y3="2.84825"
                           yFract="0.31752216"
                           z3="5.51992"
                           zFract="0.24870868"/>
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                           y3="0.6203"
                           yFract="0.06915088"
                           z3="5.51697"
                           zFract="0.24856572"/>
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                           xFract="0.31798169"
                           y3="2.84651"
                           yFract="0.31732819"
                           z3="5.67404"
                           zFract="0.24856416"/>
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                           y3="1.26506"
                           yFract="0.14102856"
                           z3="7.5854"
                           zFract="0.34916701"/>
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                           yFract="0.39685672"
                           z3="7.7464"
                           zFract="0.34912481"/>
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                           y3="1.27898"
                           yFract="0.14258035"
                           z3="7.73708"
                           zFract="0.34875753"/>
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                           xFract="0.39279939"
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                           yFract="0.3956349"
                           z3="7.79738"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" 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="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05469"
                           xFract="0.06854415"
                           y3="0.60159"
                           yFract="0.0670651"
                           z3="5.42734"
                           zFract="0.25184882"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35574"
                           xFract="0.06950614"
                           y3="2.84904"
                           yFract="0.31761023"
                           z3="5.52017"
                           zFract="0.24871803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64606"
                           xFract="0.31799762"
                           y3="0.62032"
                           yFract="0.06915311"
                           z3="5.51673"
                           zFract="0.24855481"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92529"
                           xFract="0.31797379"
                           y3="2.84754"
                           yFract="0.31744301"
                           z3="5.67399"
                           zFract="0.24855862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20654"
                           xFract="0.14290958"
                           y3="1.26748"
                           yFract="0.14129834"
                           z3="7.58435"
                           zFract="0.34911517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52408"
                           xFract="0.14286782"
                           y3="3.56171"
                           yFract="0.3970585"
                           z3="7.74579"
                           zFract="0.3490936"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82147"
                           xFract="0.39507084"
                           y3="1.27846"
                           yFract="0.14252239"
                           z3="7.73573"
                           zFract="0.34868892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10239"
                           xFract="0.39280586"
                           y3="3.54898"
                           yFract="0.39563936"
                           z3="7.79793"
                           zFract="0.3441335"/>
                     <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="3.64288"
                           xFract="0.06886142"
                           y3="5.10121"
                           yFract="0.56868155"
                           z3="5.74965"
                           zFract="0.25206249"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92494"
                           xFract="0.06852029"
                           y3="7.33907"
                           yFract="0.8181576"
                           z3="5.81997"
                           zFract="0.24794117"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2225"
                           xFract="0.31836467"
                           y3="5.09859"
                           yFract="0.56838947"
                           z3="5.82213"
                           zFract="0.24804074"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51124"
                           xFract="0.318506"
                           y3="7.33939"
                           yFract="0.81819327"
                           z3="5.97755"
                           zFract="0.24790767"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82703"
                           xFract="0.14499138"
                           y3="5.79155"
                           yFract="0.64564047"
                           z3="7.94614"
                           zFract="0.35105627"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08716"
                           xFract="0.14378262"
                           y3="8.00686"
                           yFract="0.89260265"
                           z3="8.0870"
                           zFract="0.35036183"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36789"
                           xFract="0.39098114"
                           y3="5.78473"
                           yFract="0.64488018"
                           z3="8.09732"
                           zFract="0.35086405"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66748"
                           xFract="0.39309032"
                           y3="8.00898"
                           yFract="0.89283899"
                           z3="8.11427"
                           zFract="0.34419851"/>
                     <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="6.22726"
                           xFract="0.56812895"
                           y3="0.60914"
                           yFract="0.06790677"
                           z3="5.74311"
                           zFract="0.25179912"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52657"
                           xFract="0.5694092"
                           y3="2.84783"
                           yFract="0.31747534"
                           z3="5.83244"
                           zFract="0.24852296"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8156"
                           xFract="0.81770935"
                           y3="0.62031"
                           yFract="0.069152"
                           z3="5.83241"
                           zFract="0.24852224"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09567"
                           xFract="0.81770174"
                           y3="2.8487"
                           yFract="0.31757233"
                           z3="5.99382"
                           zFract="0.24871734"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38326"
                           xFract="0.64268952"
                           y3="1.27874"
                           yFract="0.1425536"
                           z3="7.89222"
                           zFract="0.34867482"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6705"
                           xFract="0.64050348"
                           y3="3.55884"
                           yFract="0.39673855"
                           z3="8.06022"
                           zFract="0.34907358"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9983"
                           xFract="0.89622247"
                           y3="1.26521"
                           yFract="0.14104528"
                           z3="8.06046"
                           zFract="0.34908413"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27515"
                           xFract="0.89383729"
                           y3="3.53081"
                           yFract="0.39361377"
                           z3="8.10594"
                           zFract="0.34376033"/>
                     <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="8.79396"
                           xFract="0.56684536"
                           y3="5.10018"
                           yFract="0.56856673"
                           z3="6.06462"
                           zFract="0.25205141"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10484"
                           xFract="0.56943448"
                           y3="7.33544"
                           yFract="0.81775293"
                           z3="6.14993"
                           zFract="0.24855805"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39377"
                           xFract="0.81783214"
                           y3="5.10599"
                           yFract="0.56921442"
                           z3="6.15387"
                           zFract="0.24874802"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67259"
                           xFract="0.81765316"
                           y3="7.33529"
                           yFract="0.8177362"
                           z3="6.3071"
                           zFract="0.24855953"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94322"
                           xFract="0.64100763"
                           y3="5.76522"
                           yFract="0.64270521"
                           z3="8.21801"
                           zFract="0.34915597"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25982"
                           xFract="0.64267366"
                           y3="8.02706"
                           yFract="0.89485454"
                           z3="8.36861"
                           zFract="0.34868011"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59126"
                           xFract="0.89700749"
                           y3="5.76471"
                           yFract="0.64264836"
                           z3="8.37949"
                           zFract="0.34912959"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86492"
                           xFract="0.89555785"
                           y3="8.00791"
                           yFract="0.8927197"
                           z3="8.4306"
                           zFract="0.34411785"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.3838"
                           xFract="0.21772825"
                           y3="1.96944"
                           yFract="0.21955265"
                           z3="9.74547"
                           zFract="0.44644174"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.56529"
                           xFract="0.71886832"
                           y3="1.96451"
                           yFract="0.21900306"
                           z3="10.06109"
                           zFract="0.44638008"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.1401"
                           xFract="0.71902506"
                           y3="6.44373"
                           yFract="0.71834533"
                           z3="10.37944"
                           zFract="0.44647971"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.05801"
                           xFract="0.22362236"
                           y3="6.51837"
                           yFract="0.72666618"
                           z3="8.98641"
                           zFract="0.39533869"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
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                  <formula concise="HBr3Cu64">
                     <atomArray count="1 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.16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.6077"
                           yFract="0.06774624"
                           z3="5.42516"
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                           y3="2.84998"
                           yFract="0.31771502"
                           z3="5.52046"
                           zFract="0.24872877"/>
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                           x3="3.64588"
                           xFract="0.31797967"
                           y3="0.62033"
                           yFract="0.06915423"
                           z3="5.51646"
                           zFract="0.24854258"/>
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                           xFract="0.31796445"
                           y3="2.84877"
                           yFract="0.31758013"
                           z3="5.67393"
                           zFract="0.24855197"/>
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                           yFract="0.14162386"
                           z3="7.58308"
                           zFract="0.3490524"/>
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                           xFract="0.14272453"
                           y3="3.56389"
                           yFract="0.39730152"
                           z3="7.74505"
                           zFract="0.34905573"/>
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                           xFract="0.39534016"
                           y3="1.27784"
                           yFract="0.14245327"
                           z3="7.73412"
                           zFract="0.34860704"/>
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                           xFract="0.39281275"
                           y3="3.54903"
                           yFract="0.39564493"
                           z3="7.7986"
                           zFract="0.34416472"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           yFract="0.99343384"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.56856115"
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                           yFract="0.8182178"
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                           zFract="0.24794489"/>
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                           xFract="0.31837956"
                           y3="5.09773"
                           yFract="0.5682936"
                           z3="5.82173"
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                           xFract="0.31850279"
                           y3="7.33997"
                           yFract="0.81825793"
                           z3="5.97786"
                           zFract="0.24792045"/>
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                           yFract="0.64563824"
                           z3="7.94211"
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                           z3="8.07932"
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                           yFract="0.64481329"
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                     <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="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05468"
                           xFract="0.06813892"
                           y3="0.60887"
                           yFract="0.06787667"
                           z3="5.42474"
                           zFract="0.2517141"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3563"
                           xFract="0.06949808"
                           y3="2.85016"
                           yFract="0.31773509"
                           z3="5.52051"
                           zFract="0.24873057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64584"
                           xFract="0.3179758"
                           y3="0.62033"
                           yFract="0.06915423"
                           z3="5.5164"
                           zFract="0.24853987"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92601"
                           xFract="0.31796176"
                           y3="2.84901"
                           yFract="0.31760689"
                           z3="5.67392"
                           zFract="0.24855078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20571"
                           xFract="0.14263666"
                           y3="1.27095"
                           yFract="0.14168517"
                           z3="7.58284"
                           zFract="0.34904057"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52381"
                           xFract="0.1426979"
                           y3="3.5643"
                           yFract="0.39734723"
                           z3="7.74491"
                           zFract="0.34904856"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82436"
                           xFract="0.39539129"
                           y3="1.27772"
                           yFract="0.14243989"
                           z3="7.73381"
                           zFract="0.34859129"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10251"
                           xFract="0.39281413"
                           y3="3.54904"
                           yFract="0.39564605"
                           z3="7.79873"
                           zFract="0.34417077"/>
                     <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="3.64085"
                           xFract="0.06873683"
                           y3="5.09992"
                           yFract="0.56853774"
                           z3="5.75068"
                           zFract="0.25211906"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9242"
                           xFract="0.06841322"
                           y3="7.33971"
                           yFract="0.81822894"
                           z3="5.82004"
                           zFract="0.24794554"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22209"
                           xFract="0.31838168"
                           y3="5.09757"
                           yFract="0.56827577"
                           z3="5.82165"
                           zFract="0.24802099"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5116"
                           xFract="0.31850249"
                           y3="7.34008"
                           yFract="0.81827019"
                           z3="5.97792"
                           zFract="0.24792292"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82605"
                           xFract="0.14489776"
                           y3="5.79153"
                           yFract="0.64563824"
                           z3="7.94134"
                           zFract="0.35083281"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08854"
                           xFract="0.14397322"
                           y3="8.00583"
                           yFract="0.89248783"
                           z3="8.07785"
                           zFract="0.34992815"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3721"
                           xFract="0.39142808"
                           y3="5.78401"
                           yFract="0.64479992"
                           z3="8.08788"
                           zFract="0.35040801"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66842"
                           xFract="0.39310233"
                           y3="8.0104"
                           yFract="0.89299729"
                           z3="8.11479"
                           zFract="0.34421794"/>
                     <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="6.22728"
                           xFract="0.568132"
                           y3="0.60912"
                           yFract="0.06790454"
                           z3="5.74466"
                           zFract="0.25187218"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52634"
                           xFract="0.56931755"
                           y3="2.84908"
                           yFract="0.31761469"
                           z3="5.83213"
                           zFract="0.24850692"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81627"
                           xFract="0.81779632"
                           y3="0.61991"
                           yFract="0.0691074"
                           z3="5.83198"
                           zFract="0.2485007"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09536"
                           xFract="0.81762735"
                           y3="2.8495"
                           yFract="0.31766151"
                           z3="5.99418"
                           zFract="0.24873387"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38005"
                           xFract="0.64244031"
                           y3="1.27764"
                           yFract="0.14243097"
                           z3="7.88916"
                           zFract="0.34854164"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67242"
                           xFract="0.64063854"
                           y3="3.55975"
                           yFract="0.39684"
                           z3="8.05931"
                           zFract="0.34902362"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99981"
                           xFract="0.89620906"
                           y3="1.26808"
                           yFract="0.14136523"
                           z3="8.05899"
                           zFract="0.34900567"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27575"
                           xFract="0.8938181"
                           y3="3.5322"
                           yFract="0.39376873"
                           z3="8.10538"
                           zFract="0.34372987"/>
                     <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="8.7984"
                           xFract="0.56742892"
                           y3="5.0974"
                           yFract="0.56825681"
                           z3="6.06329"
                           zFract="0.25198053"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10467"
                           xFract="0.56941583"
                           y3="7.33548"
                           yFract="0.81775738"
                           z3="6.14918"
                           zFract="0.24852311"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39418"
                           xFract="0.817864"
                           y3="5.10613"
                           yFract="0.56923003"
                           z3="6.15419"
                           zFract="0.24876169"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67357"
                           xFract="0.81774901"
                           y3="7.33527"
                           yFract="0.81773397"
                           z3="6.30682"
                           zFract="0.24854353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94457"
                           xFract="0.64121364"
                           y3="5.76386"
                           yFract="0.6425536"
                           z3="8.21706"
                           zFract="0.34910956"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2602"
                           xFract="0.6425449"
                           y3="8.03004"
                           yFract="0.89518675"
                           z3="8.36686"
                           zFract="0.34859153"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59239"
                           xFract="0.89716504"
                           y3="5.76384"
                           yFract="0.64255137"
                           z3="8.37845"
                           zFract="0.34907875"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86409"
                           xFract="0.89539932"
                           y3="8.00932"
                           yFract="0.89287689"
                           z3="8.43114"
                           zFract="0.34414335"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38219"
                           xFract="0.21751931"
                           y3="1.9704"
                           yFract="0.21965967"
                           z3="9.74972"
                           zFract="0.44664517"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.56369"
                           xFract="0.71873809"
                           y3="1.96407"
                           yFract="0.21895401"
                           z3="10.06599"
                           zFract="0.44661646"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.13928"
                           xFract="0.71904519"
                           y3="6.44194"
                           yFract="0.71814578"
                           z3="10.38359"
                           zFract="0.44668074"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.04828"
                           xFract="0.22348146"
                           y3="6.50397"
                           yFract="0.72506087"
                           z3="8.97423"
                           zFract="0.39481654"/>
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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="HBr3Cu64">
                     <atomArray count="1 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.18">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05507"
                           xFract="0.06804112"
                           y3="0.61131"
                           yFract="0.06814868"
                           z3="5.42411"
                           zFract="0.25167919"/>
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                           id="a10"
                           x3="2.35774"
                           xFract="0.06956009"
                           y3="2.85155"
                           yFract="0.31789005"
                           z3="5.51984"
                           zFract="0.24869251"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64545"
                           xFract="0.31791811"
                           y3="0.62069"
                           yFract="0.06919436"
                           z3="5.51717"
                           zFract="0.2485767"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92622"
                           xFract="0.3179554"
                           y3="2.84949"
                           yFract="0.3176604"
                           z3="5.67465"
                           zFract="0.24858379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2052"
                           xFract="0.14255904"
                           y3="1.27146"
                           yFract="0.14174203"
                           z3="7.58193"
                           zFract="0.34899828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5245"
                           xFract="0.14277404"
                           y3="3.56413"
                           yFract="0.39732828"
                           z3="7.74583"
                           zFract="0.34909023"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82249"
                           xFract="0.39512001"
                           y3="1.27935"
                           yFract="0.1426216"
                           z3="7.73475"
                           zFract="0.34863829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10302"
                           xFract="0.39289731"
                           y3="3.54843"
                           yFract="0.39557804"
                           z3="7.79987"
                           zFract="0.34422407"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.6392"
                           xFract="0.06860843"
                           y3="5.09936"
                           yFract="0.56847531"
                           z3="5.74898"
                           zFract="0.2520446"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9238"
                           xFract="0.06825739"
                           y3="7.34182"
                           yFract="0.81846417"
                           z3="5.81561"
                           zFract="0.2477343"/>
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                           x3="6.22286"
                           xFract="0.31850387"
                           y3="5.09671"
                           yFract="0.56817989"
                           z3="5.81712"
                           zFract="0.24780662"/>
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                           id="a28"
                           x3="7.51277"
                           xFract="0.31851951"
                           y3="7.34181"
                           yFract="0.81846305"
                           z3="5.97326"
                           zFract="0.24769694"/>
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                           x3="4.82321"
                           xFract="0.14475817"
                           y3="5.7891"
                           yFract="0.64536735"
                           z3="7.93417"
                           zFract="0.350507"/>
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                           x3="6.08994"
                           xFract="0.14430846"
                           y3="8.00223"
                           yFract="0.8920865"
                           z3="8.07326"
                           zFract="0.3497137"/>
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                           x3="7.37215"
                           xFract="0.39141015"
                           y3="5.78442"
                           yFract="0.64484562"
                           z3="8.0809"
                           zFract="0.35007808"/>
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                           id="a32"
                           x3="8.66953"
                           xFract="0.39311023"
                           y3="8.01219"
                           yFract="0.89319684"
                           z3="8.11534"
                           zFract="0.34423768"/>
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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"/>
                     <atom elementType="Cu"
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           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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                           yFract="0.06793798"
                           z3="5.74122"
                           zFract="0.25170948"/>
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                           zFract="0.24854384"/>
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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"/>
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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="HBr3Cu64">
                     <atomArray count="1 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.20">
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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="1.05545"
                           xFract="0.06794569"
                           y3="0.61369"
                           yFract="0.068414"
                           z3="5.42349"
                           zFract="0.25164489"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35915"
                           xFract="0.06962142"
                           y3="2.8529"
                           yFract="0.31804054"
                           z3="5.51919"
                           zFract="0.24865553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64507"
                           xFract="0.3178625"
                           y3="0.62103"
                           yFract="0.06923226"
                           z3="5.51793"
                           zFract="0.24861306"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92641"
                           xFract="0.31794711"
                           y3="2.84997"
                           yFract="0.31771391"
                           z3="5.67536"
                           zFract="0.24861592"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20469"
                           xFract="0.14248197"
                           y3="1.27196"
                           yFract="0.14179777"
                           z3="7.58104"
                           zFract="0.34895696"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52517"
                           xFract="0.14284824"
                           y3="3.56396"
                           yFract="0.39730933"
                           z3="7.74672"
                           zFract="0.34913055"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82067"
                           xFract="0.39485523"
                           y3="1.28095"
                           yFract="0.14279997"
                           z3="7.73567"
                           zFract="0.34868424"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10353"
                           xFract="0.39297937"
                           y3="3.54784"
                           yFract="0.39551227"
                           z3="7.80099"
                           zFract="0.34427639"/>
                     <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="3.6376"
                           xFract="0.06848431"
                           y3="5.09881"
                           yFract="0.568414"
                           z3="5.74732"
                           zFract="0.25197187"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92342"
                           xFract="0.06810626"
                           y3="7.34388"
                           yFract="0.81869381"
                           z3="5.81129"
                           zFract="0.24752827"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22361"
                           xFract="0.31862302"
                           y3="5.09587"
                           yFract="0.56808625"
                           z3="5.81269"
                           zFract="0.24759699"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51391"
                           xFract="0.31853642"
                           y3="7.34349"
                           yFract="0.81865034"
                           z3="5.96872"
                           zFract="0.24747679"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82043"
                           xFract="0.1446205"
                           y3="5.78674"
                           yFract="0.64510426"
                           z3="7.92717"
                           zFract="0.35018892"/>
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                           id="a30"
                           x3="6.0913"
                           xFract="0.14463484"
                           y3="7.99872"
                           yFract="0.89169521"
                           z3="8.06879"
                           zFract="0.34950488"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37219"
                           xFract="0.39139236"
                           y3="5.78481"
                           yFract="0.6448891"
                           z3="8.0741"
                           zFract="0.34975669"/>
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                           id="a32"
                           x3="8.67061"
                           xFract="0.393118"
                           y3="8.01393"
                           yFract="0.89339081"
                           z3="8.11587"
                           zFract="0.34425665"/>
                     <atom elementType="Cu"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           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="6.22727"
                           xFract="0.56809882"
                           y3="0.6097"
                           yFract="0.0679692"
                           z3="5.73787"
                           zFract="0.25155109"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52567"
                           xFract="0.56919781"
                           y3="2.85007"
                           yFract="0.31772506"
                           z3="5.83367"
                           zFract="0.24857981"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81663"
                           xFract="0.81781668"
                           y3="0.62017"
                           yFract="0.06913639"
                           z3="5.83363"
                           zFract="0.24857702"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09412"
                           xFract="0.81744473"
                           y3="2.85063"
                           yFract="0.31778748"
                           z3="5.99255"
                           zFract="0.24865871"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38344"
                           xFract="0.64259086"
                           y3="1.28083"
                           yFract="0.14278659"
                           z3="7.89042"
                           zFract="0.34858594"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67326"
                           xFract="0.64080581"
                           y3="3.5582"
                           yFract="0.3966672"
                           z3="8.06005"
                           zFract="0.34905867"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00149"
                           xFract="0.89636646"
                           y3="1.26817"
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 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"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 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 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" 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="HBr3Cu64">
                     <atomArray count="1 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="1.05584"
                           xFract="0.06813832"
                           y3="0.6109"
                           yFract="0.06810297"
                           z3="5.42403"
                           zFract="0.25167388"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35859"
                           xFract="0.06951675"
                           y3="2.85381"
                           yFract="0.31814199"
                           z3="5.51934"
                           zFract="0.2486627"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64627"
                           xFract="0.3178852"
                           y3="0.62271"
                           yFract="0.06941955"
                           z3="5.51802"
                           zFract="0.24861103"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92678"
                           xFract="0.31802508"
                           y3="2.84921"
                           yFract="0.31762918"
                           z3="5.67668"
                           zFract="0.24867836"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20311"
                           xFract="0.1424975"
                           y3="1.26893"
                           yFract="0.14145998"
                           z3="7.58059"
                           zFract="0.34894536"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52423"
                           xFract="0.14281402"
                           y3="3.56294"
                           yFract="0.39719562"
                           z3="7.74694"
                           zFract="0.34914534"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82209"
                           xFract="0.39500194"
                           y3="1.28078"
                           yFract="0.14278102"
                           z3="7.73537"
                           zFract="0.34866628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10453"
                           xFract="0.39302328"
                           y3="3.54879"
                           yFract="0.39561818"
                           z3="7.80009"
                           zFract="0.34422948"/>
                     <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="3.63723"
                           xFract="0.06840689"
                           y3="5.09956"
                           yFract="0.56849761"
                           z3="5.74345"
                           zFract="0.25178922"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92352"
                           xFract="0.06802819"
                           y3="7.34546"
                           yFract="0.81886995"
                           z3="5.80929"
                           zFract="0.24743104"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22459"
                           xFract="0.31867776"
                           y3="5.09659"
                           yFract="0.56816652"
                           z3="5.80951"
                           zFract="0.24744302"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51594"
                           xFract="0.31866157"
                           y3="7.34477"
                           yFract="0.81879303"
                           z3="5.96612"
                           zFract="0.2473462"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8181"
                           xFract="0.144493"
                           y3="5.78498"
                           yFract="0.64490805"
                           z3="7.91572"
                           zFract="0.34965872"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08999"
                           xFract="0.14465592"
                           y3="7.99606"
                           yFract="0.89139867"
                           z3="8.06604"
                           zFract="0.34938344"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37077"
                           xFract="0.39127175"
                           y3="5.78451"
                           yFract="0.64485566"
                           z3="8.06773"
                           zFract="0.34946095"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66982"
                           xFract="0.39307218"
                           y3="8.01338"
                           yFract="0.8933295"
                           z3="8.11467"
                           zFract="0.34420327"/>
                     <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="6.22666"
                           xFract="0.56805152"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.74077"
                           zFract="0.25168994"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52571"
                           xFract="0.56923277"
                           y3="2.84951"
                           yFract="0.31766263"
                           z3="5.83445"
                           zFract="0.24861741"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81564"
                           xFract="0.81761825"
                           y3="0.62202"
                           yFract="0.06934263"
                           z3="5.83388"
                           zFract="0.24858858"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09624"
                           xFract="0.81759746"
                           y3="2.85157"
                           yFract="0.31789227"
                           z3="5.99337"
                           zFract="0.24868968"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3827"
                           xFract="0.64252544"
                           y3="1.28072"
                           yFract="0.14277433"
                           z3="7.89059"
                           zFract="0.34859627"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67398"
                           xFract="0.64076935"
                           y3="3.56011"
                           yFract="0.39688013"
                           z3="8.05963"
                           zFract="0.3490336"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00375"
                           xFract="0.89673097"
                           y3="1.26554"
                           yFract="0.14108207"
                           z3="8.05803"
                           zFract="0.34895328"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27757"
                           xFract="0.89383299"
                           y3="3.5351"
                           yFract="0.39409202"
                           z3="8.10569"
                           zFract="0.34373439"/>
                     <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"
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                           x3="14.10815"
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                  <formula concise="HBr3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.31761581"
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                     <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 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" 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="HBr3Cu64">
                     <atomArray count="1 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="1.05595"
                           xFract="0.06821448"
                           y3="0.60972"
                           yFract="0.06797143"
                           z3="5.42328"
                           zFract="0.25164017"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35831"
                           xFract="0.06954466"
                           y3="2.85282"
                           yFract="0.31803162"
                           z3="5.51936"
                           zFract="0.24866611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64676"
                           xFract="0.31786926"
                           y3="0.62385"
                           yFract="0.06954663"
                           z3="5.51758"
                           zFract="0.24858697"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92666"
                           xFract="0.31796906"
                           y3="2.85001"
                           yFract="0.31771837"
                           z3="5.67651"
                           zFract="0.24866935"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20347"
                           xFract="0.14264336"
                           y3="1.26693"
                           yFract="0.14123702"
                           z3="7.58096"
                           zFract="0.34896511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52306"
                           xFract="0.142767"
                           y3="3.56175"
                           yFract="0.39706295"
                           z3="7.74559"
                           zFract="0.34908705"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82214"
                           xFract="0.39500288"
                           y3="1.28085"
                           yFract="0.14278882"
                           z3="7.73609"
                           zFract="0.34869997"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10467"
                           xFract="0.39298628"
                           y3="3.5497"
                           yFract="0.39571962"
                           z3="7.79858"
                           zFract="0.34415636"/>
                     <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="3.63668"
                           xFract="0.06836816"
                           y3="5.0993"
                           yFract="0.56846863"
                           z3="5.74128"
                           zFract="0.25168892"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9236"
                           xFract="0.06802537"
                           y3="7.34565"
                           yFract="0.81889113"
                           z3="5.80831"
                           zFract="0.24738429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22495"
                           xFract="0.31870257"
                           y3="5.09677"
                           yFract="0.56818658"
                           z3="5.80815"
                           zFract="0.24737756"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51671"
                           xFract="0.31871712"
                           y3="7.34511"
                           yFract="0.81883093"
                           z3="5.96639"
                           zFract="0.24735614"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81915"
                           xFract="0.14460505"
                           y3="5.78479"
                           yFract="0.64488687"
                           z3="7.91102"
                           zFract="0.3494344"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08921"
                           xFract="0.14464605"
                           y3="7.99488"
                           yFract="0.89126712"
                           z3="8.06561"
                           zFract="0.34936739"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36889"
                           xFract="0.39109613"
                           y3="5.7844"
                           yFract="0.64484339"
                           z3="8.06517"
                           zFract="0.34934586"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66833"
                           xFract="0.3929798"
                           y3="8.01245"
                           yFract="0.89322582"
                           z3="8.11342"
                           zFract="0.34415018"/>
                     <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="6.22716"
                           xFract="0.56806376"
                           y3="0.61014"
                           yFract="0.06801825"
                           z3="5.7416"
                           zFract="0.25172654"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5267"
                           xFract="0.56932014"
                           y3="2.84966"
                           yFract="0.31767935"
                           z3="5.83411"
                           zFract="0.24859827"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81564"
                           xFract="0.81753163"
                           y3="0.62358"
                           yFract="0.06951653"
                           z3="5.83357"
                           zFract="0.24857135"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09685"
                           xFract="0.8176742"
                           y3="2.85125"
                           yFract="0.3178566"
                           z3="5.99354"
                           zFract="0.24869647"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38351"
                           xFract="0.64259374"
                           y3="1.2809"
                           yFract="0.1427944"
                           z3="7.8914"
                           zFract="0.34863183"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67471"
                           xFract="0.64082436"
                           y3="3.56039"
                           yFract="0.39691134"
                           z3="8.05875"
                           zFract="0.34898954"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00371"
                           xFract="0.8967743"
                           y3="1.26469"
                           yFract="0.14098731"
                           z3="8.05843"
                           zFract="0.34897368"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27774"
                           xFract="0.89386164"
                           y3="3.53488"
                           yFract="0.39406749"
                           z3="8.10525"
                           zFract="0.34371352"/>
                     <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="8.80268"
                           xFract="0.56782266"
                           y3="5.09776"
                           yFract="0.56829695"
                           z3="6.05687"
                           zFract="0.25166488"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10547"
                           xFract="0.56940153"
                           y3="7.33713"
                           yFract="0.81794133"
                           z3="6.15118"
                           zFract="0.24861235"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39635"
                           xFract="0.8178583"
                           y3="5.11001"
                           yFract="0.56966257"
                           z3="6.15223"
                           zFract="0.24865654"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67397"
                           xFract="0.81765717"
                           y3="7.33762"
                           yFract="0.81799595"
                           z3="6.30958"
                           zFract="0.24866859"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94358"
                           xFract="0.64098301"
                           y3="5.76629"
                           yFract="0.6428245"
                           z3="8.21468"
                           zFract="0.34899614"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26039"
                           xFract="0.64258659"
                           y3="8.02962"
                           yFract="0.89513993"
                           z3="8.36951"
                           zFract="0.34871663"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HBr3Cu64">
                     <atomArray count="1 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.25">
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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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                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.06796139"
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                           xFract="0.06955161"
                           y3="2.85266"
                           yFract="0.31801379"
                           z3="5.51935"
                           zFract="0.24866596"/>
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                           y3="0.62397"
                           yFract="0.06956001"
                           z3="5.51752"
                           zFract="0.24858382"/>
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                           xFract="0.31796046"
                           y3="2.85013"
                           yFract="0.31773174"
                           z3="5.67646"
                           zFract="0.24866685"/>
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                           y3="1.26673"
                           yFract="0.14121473"
                           z3="7.58101"
                           zFract="0.34896754"/>
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                           yFract="0.39704735"
                           z3="7.74541"
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                           y3="1.28087"
                           yFract="0.14279105"
                           z3="7.73619"
                           zFract="0.34870471"/>
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                           y3="3.54981"
                           yFract="0.39573189"
                           z3="7.7984"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" 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="HBr3Cu64">
                     <atomArray count="1 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="1.05602"
                           xFract="0.06822236"
                           y3="0.6097"
                           yFract="0.0679692"
                           z3="5.42308"
                           zFract="0.25163058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35785"
                           xFract="0.06956961"
                           y3="2.85157"
                           yFract="0.31789227"
                           z3="5.51911"
                           zFract="0.24865774"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64733"
                           xFract="0.31790937"
                           y3="0.62412"
                           yFract="0.06957673"
                           z3="5.5173"
                           zFract="0.24857167"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92671"
                           xFract="0.31793668"
                           y3="2.85068"
                           yFract="0.31779306"
                           z3="5.67566"
                           zFract="0.24862801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20348"
                           xFract="0.14272763"
                           y3="1.26543"
                           yFract="0.1410698"
                           z3="7.58096"
                           zFract="0.34896758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52218"
                           xFract="0.14269971"
                           y3="3.56143"
                           yFract="0.39702728"
                           z3="7.74385"
                           zFract="0.34900808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82215"
                           xFract="0.39500662"
                           y3="1.2808"
                           yFract="0.14278325"
                           z3="7.73659"
                           zFract="0.3487236"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1044"
                           xFract="0.39296795"
                           y3="3.54956"
                           yFract="0.39570402"
                           z3="7.79684"
                           zFract="0.34407534"/>
                     <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="3.63582"
                           xFract="0.06831446"
                           y3="5.09877"
                           yFract="0.56840954"
                           z3="5.74048"
                           zFract="0.25165457"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92359"
                           xFract="0.06804328"
                           y3="7.34531"
                           yFract="0.81885323"
                           z3="5.80745"
                           zFract="0.24734433"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22494"
                           xFract="0.3186966"
                           y3="5.09686"
                           yFract="0.56819661"
                           z3="5.80719"
                           zFract="0.24733217"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51671"
                           xFract="0.31871823"
                           y3="7.34509"
                           yFract="0.8188287"
                           z3="5.96657"
                           zFract="0.24736466"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81884"
                           xFract="0.14461673"
                           y3="5.78404"
                           yFract="0.64480326"
                           z3="7.90949"
                           zFract="0.34936441"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08861"
                           xFract="0.14450475"
                           y3="7.99638"
                           yFract="0.89143434"
                           z3="8.06549"
                           zFract="0.34936096"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36935"
                           xFract="0.39120335"
                           y3="5.78327"
                           yFract="0.64471742"
                           z3="8.06445"
                           zFract="0.34931247"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66763"
                           xFract="0.39294212"
                           y3="8.01191"
                           yFract="0.89316562"
                           z3="8.1124"
                           zFract="0.34410501"/>
                     <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="6.22781"
                           xFract="0.5680705"
                           y3="0.61115"
                           yFract="0.06813084"
                           z3="5.74196"
                           zFract="0.25173995"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52749"
                           xFract="0.56936819"
                           y3="2.85017"
                           yFract="0.3177362"
                           z3="5.83341"
                           zFract="0.24856213"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81634"
                           xFract="0.81757097"
                           y3="0.62409"
                           yFract="0.06957339"
                           z3="5.83337"
                           zFract="0.24855905"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09716"
                           xFract="0.81773248"
                           y3="2.85074"
                           yFract="0.31779975"
                           z3="5.99331"
                           zFract="0.24868559"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38418"
                           xFract="0.64265073"
                           y3="1.28104"
                           yFract="0.14281"
                           z3="7.89187"
                           zFract="0.34865182"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67518"
                           xFract="0.64085758"
                           y3="3.56061"
                           yFract="0.39693587"
                           z3="8.05748"
                           zFract="0.34892793"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00359"
                           xFract="0.89677492"
                           y3="1.26447"
                           yFract="0.14096278"
                           z3="8.05824"
                           zFract="0.34896543"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27765"
                           xFract="0.89387737"
                           y3="3.53444"
                           yFract="0.39401844"
                           z3="8.10513"
                           zFract="0.34370886"/>
                     <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="8.80311"
                           xFract="0.56786811"
                           y3="5.09769"
                           yFract="0.56828914"
                           z3="6.05615"
                           zFract="0.25162981"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10615"
                           xFract="0.56942784"
                           y3="7.33784"
                           yFract="0.81802048"
                           z3="6.15059"
                           zFract="0.24858138"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39577"
                           xFract="0.81778169"
                           y3="5.11038"
                           yFract="0.56970382"
                           z3="6.15223"
                           zFract="0.2486576"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67434"
                           xFract="0.81766462"
                           y3="7.33813"
                           yFract="0.81805281"
                           z3="6.30885"
                           zFract="0.24863225"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94252"
                           xFract="0.64084223"
                           y3="5.76698"
                           yFract="0.64290142"
                           z3="8.21388"
                           zFract="0.34896032"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26068"
                           xFract="0.64260352"
                           y3="8.02982"
                           yFract="0.89516223"
                           z3="8.37016"
                           zFract="0.3487461"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59165"
                           xFract="0.89695634"
                           y3="5.76631"
                           yFract="0.64282672"
                           z3="8.37685"
                           zFract="0.34900132"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86615"
                           xFract="0.89544296"
                           y3="8.01212"
                           yFract="0.89318903"
                           z3="8.42978"
                           zFract="0.34406861"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38057"
                           xFract="0.21750376"
                           y3="1.96786"
                           yFract="0.21937652"
                           z3="9.74653"
                           zFract="0.44650368"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.56326"
                           xFract="0.71849884"
                           y3="1.96763"
                           yFract="0.21935088"
                           z3="10.06279"
                           zFract="0.44646088"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.13835"
                           xFract="0.71927626"
                           y3="6.43616"
                           yFract="0.71750143"
                           z3="10.37786"
                           zFract="0.44642291"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.0368"
                           xFract="0.22323748"
                           y3="6.48838"
                           yFract="0.7233229"
                           z3="8.94643"
                           zFract="0.39356494"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                  <formula concise="HBr3Cu64">
                     <atomArray count="1 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.27">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           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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                           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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                           xFract="0.06822236"
                           y3="0.6097"
                           yFract="0.0679692"
                           z3="5.42308"
                           zFract="0.25163058"/>
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                           xFract="0.06957072"
                           y3="2.85155"
                           yFract="0.31789005"
                           z3="5.51911"
                           zFract="0.24865777"/>
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                           xFract="0.31791034"
                           y3="0.62412"
                           yFract="0.06957673"
                           z3="5.5173"
                           zFract="0.24857164"/>
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                           xFract="0.31793613"
                           y3="2.85069"
                           yFract="0.31779417"
                           z3="5.67565"
                           zFract="0.24862753"/>
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                           x3="2.20348"
                           xFract="0.14272818"
                           y3="1.26542"
                           yFract="0.14106869"
                           z3="7.58096"
                           zFract="0.3489676"/>
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                           xFract="0.14269874"
                           y3="3.56143"
                           yFract="0.39702728"
                           z3="7.74383"
                           zFract="0.34900717"/>
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                           xFract="0.39500662"
                           y3="1.2808"
                           yFract="0.14278325"
                           z3="7.73659"
                           zFract="0.3487236"/>
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                           xFract="0.39296851"
                           y3="3.54955"
                           yFract="0.3957029"
                           z3="7.79682"
                           zFract="0.34407441"/>
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                           x3="5.1870"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           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"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.56840843"
                           z3="5.74047"
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                           y3="7.3453"
                           yFract="0.81885212"
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                           zFract="0.24734388"/>
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                           xFract="0.3186966"
                           y3="5.09686"
                           yFract="0.56819661"
                           z3="5.80718"
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                           xFract="0.31871823"
                           y3="7.34509"
                           yFract="0.8188287"
                           z3="5.96657"
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                           y3="5.78403"
                           yFract="0.64480215"
                           z3="7.90947"
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                           y3="7.99639"
                           yFract="0.89143546"
                           z3="8.06549"
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                           yFract="0.64471519"
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                           z3="8.11239"
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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"/>
                     <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="HBr3Cu64">
                     <atomArray count="1 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="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
                     <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="3.63543"
                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
                     <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="6.22796"
                           xFract="0.56805224"
                           y3="0.61174"
                           yFract="0.06819661"
                           z3="5.74223"
                           zFract="0.25175127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52767"
                           xFract="0.56937615"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.8331"
                           zFract="0.24854671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81669"
                           xFract="0.81762313"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.83326"
                           zFract="0.24855341"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09754"
                           xFract="0.81776255"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="5.99296"
                           zFract="0.24866779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38443"
                           xFract="0.64266712"
                           y3="1.28118"
                           yFract="0.14282561"
                           z3="7.89206"
                           zFract="0.34865982"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67516"
                           xFract="0.64088175"
                           y3="3.56014"
                           yFract="0.39688347"
                           z3="8.05702"
                           zFract="0.34890709"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00328"
                           xFract="0.89672719"
                           y3="1.26479"
                           yFract="0.14099846"
                           z3="8.05811"
                           zFract="0.34895966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27746"
                           xFract="0.89387011"
                           y3="3.53424"
                           yFract="0.39399615"
                           z3="8.10503"
                           zFract="0.34370503"/>
                     <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="8.80357"
                           xFract="0.56789592"
                           y3="5.09799"
                           yFract="0.56832259"
                           z3="6.05552"
                           zFract="0.25159828"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10647"
                           xFract="0.56942101"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.15046"
                           zFract="0.24857319"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39534"
                           xFract="0.81775678"
                           y3="5.11008"
                           yFract="0.56967038"
                           z3="6.15198"
                           zFract="0.24864755"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67427"
                           xFract="0.8176423"
                           y3="7.33841"
                           yFract="0.81808402"
                           z3="6.30808"
                           zFract="0.24859568"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94241"
                           xFract="0.6408216"
                           y3="5.76716"
                           yFract="0.64292148"
                           z3="8.21316"
                           zFract="0.34892639"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26078"
                           xFract="0.64259431"
                           y3="8.03016"
                           yFract="0.89520013"
                           z3="8.36986"
                           zFract="0.3487311"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59137"
                           xFract="0.89694372"
                           y3="5.76605"
                           yFract="0.64279774"
                           z3="8.37566"
                           zFract="0.34894645"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86591"
                           xFract="0.89543142"
                           y3="8.01191"
                           yFract="0.89316562"
                           z3="8.42898"
                           zFract="0.34403193"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.37917"
                           xFract="0.21739175"
                           y3="1.96744"
                           yFract="0.21932969"
                           z3="9.74542"
                           zFract="0.44645608"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.56356"
                           xFract="0.71847508"
                           y3="1.96858"
                           yFract="0.21945678"
                           z3="10.06276"
                           zFract="0.44645701"/>
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                           id="a67"
                           x3="11.13692"
                           xFract="0.71924965"
                           y3="6.43415"
                           yFract="0.71727735"
                           z3="10.37834"
                           zFract="0.44645302"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.03666"
                           xFract="0.22321618"
                           y3="6.48852"
                           yFract="0.72333851"
                           z3="8.94562"
                           zFract="0.39352692"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
                     <bond atomRefs2="a12 a41" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a27" order="S"/>
                     <bond atomRefs2="a13 a65" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a65" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a25" order="S"/>
                     <bond atomRefs2="a14 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a65" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a41" order="S"/>
                     <bond atomRefs2="a16 a45" order="S"/>
                     <bond atomRefs2="a16 a42" order="S"/>
                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a27" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a34" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a28" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a23 a38" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a32" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a68" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <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 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" 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="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="68">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="68">-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="68">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="68">0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="68">-0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-94.09496598</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-94.05943462</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-94.08312219</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4270</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6126300E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.0562"
                        xFract="0.06823421"
                        y3="0.6098"
                        yFract="0.06798034"
                        z3="5.42304"
                        zFract="0.251628"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35733"
                        xFract="0.06953323"
                        y3="2.85132"
                        yFract="0.3178644"
                        z3="5.51875"
                        zFract="0.24864268"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64792"
                        xFract="0.31797862"
                        y3="0.6239"
                        yFract="0.06955221"
                        z3="5.51737"
                        zFract="0.24857364"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92691"
                        xFract="0.31796268"
                        y3="2.85056"
                        yFract="0.31777968"
                        z3="5.67514"
                        zFract="0.24860312"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2033"
                        xFract="0.14272855"
                        y3="1.2651"
                        yFract="0.14103302"
                        z3="7.58091"
                        zFract="0.3489663"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52192"
                        xFract="0.14270179"
                        y3="3.56094"
                        yFract="0.39697266"
                        z3="7.7429"
                        zFract="0.34896486"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82217"
                        xFract="0.39500356"
                        y3="1.28089"
                        yFract="0.14279328"
                        z3="7.73664"
                        zFract="0.34872575"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10424"
                        xFract="0.39300413"
                        y3="3.54863"
                        yFract="0.39560034"
                        z3="7.79589"
                        zFract="0.34403256"/>
                  <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="3.63543"
                        xFract="0.0682851"
                        y3="5.09862"
                        yFract="0.56839282"
                        z3="5.74007"
                        zFract="0.25163662"/>
                  <atom elementType="Cu"
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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"/>
                  <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="HBr3Cu64">
                  <atomArray count="1 3 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4306.655999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
