<?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">2025-09-05T14:43:01.000</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"
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                        z3="8.06074974"
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                        id="a47"
                        x3="10.00129382"
                        xFract="0.89689869"
                        y3="1.25824417"
                        yFract="0.14026873"
                        z3="8.060803"
                        zFract="0.3491033"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27426183"
                        xFract="0.89386247"
                        y3="3.52881052"
                        yFract="0.39339087"
                        z3="8.10588527"
                        zFract="0.34376365"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
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                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
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                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
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                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
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                        id="a57"
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                        y3="5.08432208"
                        yFract="0.56679889"
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                        id="a59"
                        x3="11.39332899"
                        xFract="0.8175583"
                        y3="5.11015359"
                        yFract="0.56967858"
                        z3="6.15937264"
                        zFract="0.24900179"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67389419"
                        xFract="0.81767017"
                        y3="7.337254"
                        yFract="0.81795515"
                        z3="6.3094944"
                        zFract="0.24866538"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.93998934"
                        xFract="0.64079017"
                        y3="5.76351223"
                        yFract="0.64251483"
                        z3="8.21865187"
                        zFract="0.34919841"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.2591658"
                        xFract="0.64262189"
                        y3="8.0268534"
                        yFract="0.89483151"
                        z3="8.36665037"
                        zFract="0.34858995"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.58844774"
                        xFract="0.89684277"
                        y3="5.76278097"
                        yFract="0.64243331"
                        z3="8.38006212"
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                         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 2</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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                           z3="1.43209"
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                           z3="5.40329"
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                           z3="5.52571"
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                           y3="0.61662"
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                           z3="7.74601"
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                           id="a15"
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05619"
                           xFract="0.06711262"
                           y3="0.62998"
                           yFract="0.07023"
                           z3="5.40375"
                           zFract="0.25068481"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35886"
                           xFract="0.07000265"
                           y3="2.84553"
                           yFract="0.31721894"
                           z3="5.52533"
                           zFract="0.24895818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64714"
                           xFract="0.31830527"
                           y3="0.61666"
                           yFract="0.06874509"
                           z3="5.51894"
                           zFract="0.248662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92833"
                           xFract="0.31828597"
                           y3="2.84721"
                           yFract="0.31740622"
                           z3="5.67706"
                           zFract="0.24869514"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20212"
                           xFract="0.14296267"
                           y3="1.25883"
                           yFract="0.14033404"
                           z3="7.5846"
                           zFract="0.34915415"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52047"
                           xFract="0.14273266"
                           y3="3.55786"
                           yFract="0.3966293"
                           z3="7.74575"
                           zFract="0.34910856"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82096"
                           xFract="0.39513482"
                           y3="1.27642"
                           yFract="0.14229497"
                           z3="7.73394"
                           zFract="0.3486094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10373"
                           xFract="0.39204079"
                           y3="3.56509"
                           yFract="0.3974353"
                           z3="7.81441"
                           zFract="0.34487975"/>
                     <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="3.61493"
                           xFract="0.0670848"
                           y3="5.08455"
                           yFract="0.5668243"
                           z3="5.71828"
                           zFract="0.25069188"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92352"
                           xFract="0.06832916"
                           y3="7.34004"
                           yFract="0.81826573"
                           z3="5.81261"
                           zFract="0.24759663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22255"
                           xFract="0.31855776"
                           y3="5.0952"
                           yFract="0.56801156"
                           z3="5.81128"
                           zFract="0.24753468"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51185"
                           xFract="0.3185994"
                           y3="7.33877"
                           yFract="0.81812415"
                           z3="5.97214"
                           zFract="0.24765187"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82375"
                           xFract="0.14506914"
                           y3="5.78444"
                           yFract="0.64484785"
                           z3="7.85549"
                           zFract="0.34680349"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08907"
                           xFract="0.14514118"
                           y3="7.98572"
                           yFract="0.89024597"
                           z3="8.01423"
                           zFract="0.34696054"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36424"
                           xFract="0.39098816"
                           y3="5.77825"
                           yFract="0.64415779"
                           z3="8.02014"
                           zFract="0.3472464"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64877"
                           xFract="0.39194311"
                           y3="7.99707"
                           yFract="0.89151126"
                           z3="8.12402"
                           zFract="0.3447321"/>
                     <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="6.22685"
                           xFract="0.5681182"
                           y3="0.60862"
                           yFract="0.0678488"
                           z3="5.73991"
                           zFract="0.25165029"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52244"
                           xFract="0.56906884"
                           y3="2.84677"
                           yFract="0.31735717"
                           z3="5.83389"
                           zFract="0.24860501"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8135"
                           xFract="0.81772681"
                           y3="0.61634"
                           yFract="0.06870942"
                           z3="5.83518"
                           zFract="0.24866553"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09098"
                           xFract="0.81740609"
                           y3="2.84586"
                           yFract="0.31725573"
                           z3="5.99835"
                           zFract="0.2489492"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38423"
                           xFract="0.64291267"
                           y3="1.27641"
                           yFract="0.14229385"
                           z3="7.89107"
                           zFract="0.34862169"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66808"
                           xFract="0.6402329"
                           y3="3.5595"
                           yFract="0.39681213"
                           z3="8.06509"
                           zFract="0.34930908"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00078"
                           xFract="0.89681705"
                           y3="1.25882"
                           yFract="0.14033292"
                           z3="8.06113"
                           zFract="0.34911924"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27421"
                           xFract="0.8938586"
                           y3="3.52879"
                           yFract="0.39338858"
                           z3="8.10592"
                           zFract="0.34376547"/>
                     <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="8.82365"
                           xFract="0.57054996"
                           y3="5.08515"
                           yFract="0.56689119"
                           z3="6.0359"
                           zFract="0.2506367"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10229"
                           xFract="0.56907082"
                           y3="7.33755"
                           yFract="0.81798815"
                           z3="6.15235"
                           zFract="0.24867599"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39324"
                           xFract="0.81755989"
                           y3="5.10997"
                           yFract="0.56965811"
                           z3="6.15938"
                           zFract="0.2490027"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67402"
                           xFract="0.81768089"
                           y3="7.33728"
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                  <formula concise="H2Br3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           z3="3.48969"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.61679"
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                           z3="5.51894"
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                           yFract="0.31757344"
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                           zFract="0.24880557"/>
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                           yFract="0.39663487"
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                           z3="7.73417"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0560"
                           xFract="0.06752462"
                           y3="0.62223"
                           yFract="0.06936604"
                           z3="5.4079"
                           zFract="0.25089398"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35843"
                           xFract="0.06994998"
                           y3="2.84573"
                           yFract="0.31724123"
                           z3="5.52195"
                           zFract="0.24879972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64617"
                           xFract="0.31818984"
                           y3="0.61705"
                           yFract="0.06878857"
                           z3="5.51895"
                           zFract="0.24866462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93298"
                           xFract="0.31848557"
                           y3="2.85171"
                           yFract="0.31790788"
                           z3="5.68452"
                           zFract="0.24902595"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20296"
                           xFract="0.1429428"
                           y3="1.26065"
                           yFract="0.14053693"
                           z3="7.58428"
                           zFract="0.3491336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51992"
                           xFract="0.14267061"
                           y3="3.55802"
                           yFract="0.39664714"
                           z3="7.74339"
                           zFract="0.34899861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82081"
                           xFract="0.39511477"
                           y3="1.27652"
                           yFract="0.14230611"
                           z3="7.73463"
                           zFract="0.3486422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12142"
                           xFract="0.39364194"
                           y3="3.56705"
                           yFract="0.3976538"
                           z3="7.8501"
                           zFract="0.3465082"/>
                     <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="3.62151"
                           xFract="0.06755092"
                           y3="5.08761"
                           yFract="0.56716543"
                           z3="5.72735"
                           zFract="0.25109543"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92376"
                           xFract="0.06830405"
                           y3="7.34091"
                           yFract="0.81836272"
                           z3="5.80445"
                           zFract="0.24720974"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22119"
                           xFract="0.31837132"
                           y3="5.09619"
                           yFract="0.56812192"
                           z3="5.79169"
                           zFract="0.24661329"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5144"
                           xFract="0.31925682"
                           y3="7.33137"
                           yFract="0.8172992"
                           z3="5.97027"
                           zFract="0.2475687"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8326"
                           xFract="0.1449134"
                           y3="5.80265"
                           yFract="0.6468779"
                           z3="7.89272"
                           zFract="0.34850292"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08667"
                           xFract="0.14683556"
                           y3="7.95103"
                           yFract="0.88637874"
                           z3="8.06588"
                           zFract="0.34946068"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.33597"
                           xFract="0.389782"
                           y3="5.75076"
                           yFract="0.64109321"
                           z3="8.12725"
                           zFract="0.35242408"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65869"
                           xFract="0.39250997"
                           y3="8.00413"
                           yFract="0.89229831"
                           z3="8.1194"
                           zFract="0.34447385"/>
                     <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="6.22592"
                           xFract="0.56801941"
                           y3="0.60878"
                           yFract="0.06786663"
                           z3="5.74089"
                           zFract="0.25169892"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52223"
                           xFract="0.56913294"
                           y3="2.84525"
                           yFract="0.31718772"
                           z3="5.82766"
                           zFract="0.24831442"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81528"
                           xFract="0.81800438"
                           y3="0.61444"
                           yFract="0.06849761"
                           z3="5.83804"
                           zFract="0.24879842"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0868"
                           xFract="0.81673826"
                           y3="2.85061"
                           yFract="0.31778525"
                           z3="6.00149"
                           zFract="0.24910138"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3872"
                           xFract="0.64348742"
                           y3="1.27123"
                           yFract="0.14171639"
                           z3="7.89272"
                           zFract="0.34869957"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.64132"
                           xFract="0.63644558"
                           y3="3.58112"
                           yFract="0.39922232"
                           z3="8.10415"
                           zFract="0.35119186"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99615"
                           xFract="0.89608239"
                           y3="1.26399"
                           yFract="0.14090927"
                           z3="8.0641"
                           zFract="0.349264"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27373"
                           xFract="0.89382275"
                           y3="3.5286"
                           yFract="0.3933674"
                           z3="8.10619"
                           zFract="0.3437799"/>
                     <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="8.82001"
                           xFract="0.56978162"
                           y3="5.09265"
                           yFract="0.56772728"
                           z3="6.0307"
                           zFract="0.2503895"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09943"
                           xFract="0.56885322"
                           y3="7.33649"
                           yFract="0.81786998"
                           z3="6.15598"
                           zFract="0.24885716"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39242"
                           xFract="0.81757114"
                           y3="5.10834"
                           yFract="0.5694764"
                           z3="6.15946"
                           zFract="0.24901156"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67516"
                           xFract="0.8177772"
                           y3="7.33753"
                           yFract="0.81798592"
                           z3="6.31279"
                           zFract="0.24881665"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95048"
                           xFract="0.64155115"
                           y3="5.76807"
                           yFract="0.64302293"
                           z3="8.21674"
                           zFract="0.34907038"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25808"
                           xFract="0.64250601"
                           y3="8.02705"
                           yFract="0.89485343"
                           z3="8.36871"
                           zFract="0.34868987"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5877"
                           xFract="0.89683885"
                           y3="5.76155"
                           yFract="0.64229608"
                           z3="8.37984"
                           zFract="0.34916164"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87376"
                           xFract="0.89668558"
                           y3="8.00299"
                           yFract="0.89217122"
                           z3="8.44153"
                           zFract="0.34461591"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38869"
                           xFract="0.21828423"
                           y3="1.96794"
                           yFract="0.21938543"
                           z3="9.74543"
                           zFract="0.44642825"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.5871"
                           xFract="0.72349602"
                           y3="1.91914"
                           yFract="0.21394522"
                           z3="10.07282"
                           zFract="0.44694598"/>
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                  <formula concise="H2Br3Cu64">
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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="0.49343384"
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                           y3="0.61757"
                           yFract="0.06884654"
                           z3="5.51897"
                           zFract="0.24866842"/>
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                           yFract="0.31857676"
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                           z3="7.58385"
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                           yFract="0.39667055"
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                           yFract="0.14232061"
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                           yFract="0.91843362"
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                           z3="1.74864"
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05593"
                           xFract="0.06769111"
                           y3="0.61911"
                           yFract="0.06901822"
                           z3="5.40957"
                           zFract="0.25097813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35825"
                           xFract="0.06992814"
                           y3="2.84581"
                           yFract="0.31725015"
                           z3="5.52059"
                           zFract="0.24873598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64578"
                           xFract="0.31814326"
                           y3="0.61721"
                           yFract="0.06880641"
                           z3="5.51895"
                           zFract="0.24866548"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93485"
                           xFract="0.31856582"
                           y3="2.85352"
                           yFract="0.31810966"
                           z3="5.68753"
                           zFract="0.24915945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14293513"
                           y3="1.26138"
                           yFract="0.14061831"
                           z3="7.58415"
                           zFract="0.34912527"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5197"
                           xFract="0.14264601"
                           y3="3.55808"
                           yFract="0.39665382"
                           z3="7.74244"
                           zFract="0.34895435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82075"
                           xFract="0.3951073"
                           y3="1.27655"
                           yFract="0.14230946"
                           z3="7.73491"
                           zFract="0.34865553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12855"
                           xFract="0.39428729"
                           y3="3.56784"
                           yFract="0.39774187"
                           z3="7.86449"
                           zFract="0.34716479"/>
                     <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="3.62416"
                           xFract="0.06773822"
                           y3="5.08885"
                           yFract="0.56730366"
                           z3="5.7310"
                           zFract="0.2512578"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92386"
                           xFract="0.06829428"
                           y3="7.34126"
                           yFract="0.81840174"
                           z3="5.80117"
                           zFract="0.24705422"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22065"
                           xFract="0.31829691"
                           y3="5.09659"
                           yFract="0.56816652"
                           z3="5.7838"
                           zFract="0.24624217"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51542"
                           xFract="0.31952146"
                           y3="7.32838"
                           yFract="0.81696588"
                           z3="5.96951"
                           zFract="0.24753491"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83617"
                           xFract="0.1448509"
                           y3="5.80999"
                           yFract="0.64769616"
                           z3="7.90773"
                           zFract="0.34918808"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0857"
                           xFract="0.14751812"
                           y3="7.93705"
                           yFract="0.88482025"
                           z3="8.08669"
                           zFract="0.35046801"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.32458"
                           xFract="0.38929628"
                           y3="5.73968"
                           yFract="0.63985802"
                           z3="8.17042"
                           zFract="0.35451089"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66268"
                           xFract="0.3927374"
                           y3="8.00698"
                           yFract="0.89261603"
                           z3="8.11753"
                           zFract="0.34436941"/>
                     <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="6.22555"
                           xFract="0.56798032"
                           y3="0.60884"
                           yFract="0.06787332"
                           z3="5.74129"
                           zFract="0.25171874"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52215"
                           xFract="0.56915909"
                           y3="2.84464"
                           yFract="0.31711972"
                           z3="5.82515"
                           zFract="0.24819732"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8160"
                           xFract="0.81811618"
                           y3="0.61368"
                           yFract="0.06841289"
                           z3="5.83919"
                           zFract="0.24885183"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08511"
                           xFract="0.81646883"
                           y3="2.85252"
                           yFract="0.31799818"
                           z3="6.00275"
                           zFract="0.24916248"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3884"
                           xFract="0.64371947"
                           y3="1.26914"
                           yFract="0.14148339"
                           z3="7.89339"
                           zFract="0.34873118"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.63053"
                           xFract="0.63491889"
                           y3="3.58983"
                           yFract="0.40019331"
                           z3="8.11989"
                           zFract="0.35195058"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99429"
                           xFract="0.89578654"
                           y3="1.26608"
                           yFract="0.14114227"
                           z3="8.06529"
                           zFract="0.34932198"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27353"
                           xFract="0.89380731"
                           y3="3.52853"
                           yFract="0.3933596"
                           z3="8.10631"
                           zFract="0.34378626"/>
                     <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="8.81853"
                           xFract="0.56947085"
                           y3="5.09567"
                           yFract="0.56806395"
                           z3="6.02861"
                           zFract="0.25029019"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09828"
                           xFract="0.56876538"
                           y3="7.33607"
                           yFract="0.81782316"
                           z3="6.15744"
                           zFract="0.24893002"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39209"
                           xFract="0.81757589"
                           y3="5.10768"
                           yFract="0.56940283"
                           z3="6.15949"
                           zFract="0.24901503"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67563"
                           xFract="0.81781708"
                           y3="7.33763"
                           yFract="0.81799707"
                           z3="6.31399"
                           zFract="0.24887171"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95428"
                           xFract="0.64182685"
                           y3="5.76972"
                           yFract="0.64320687"
                           z3="8.21604"
                           zFract="0.34902366"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25769"
                           xFract="0.64246387"
                           y3="8.02713"
                           yFract="0.89486234"
                           z3="8.36946"
                           zFract="0.34872622"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58742"
                           xFract="0.89683677"
                           y3="5.7611"
                           yFract="0.64224592"
                           z3="8.37976"
                           zFract="0.34915943"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87069"
                           xFract="0.89624888"
                           y3="8.00551"
                           yFract="0.89245215"
                           z3="8.44064"
                           zFract="0.34457859"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38883"
                           xFract="0.218275"
                           y3="1.96835"
                           yFract="0.21943114"
                           z3="9.74416"
                           zFract="0.44636728"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.59411"
                           xFract="0.72513044"
                           y3="1.90191"
                           yFract="0.21202443"
                           z3="10.07461"
                           zFract="0.44703893"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.14244"
                           xFract="0.71899414"
                           y3="6.44836"
                           yFract="0.71886148"
                           z3="10.37757"
                           zFract="0.44637706"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.06839"
                           xFract="0.21932585"
                           y3="6.61381"
                           yFract="0.7373058"
                           z3="9.13809"
                           zFract="0.402301"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.37412"
                           xFract="0.46733835"
                           y3="4.42054"
                           yFract="0.49280064"
                           z3="9.11422"
                           zFract="0.40107084"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05591"
                           xFract="0.06772083"
                           y3="0.61854"
                           yFract="0.06895468"
                           z3="5.40988"
                           zFract="0.25099376"/>
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                           xFract="0.06992468"
                           y3="2.84582"
                           yFract="0.31725127"
                           z3="5.52034"
                           zFract="0.24872426"/>
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                           x3="3.64571"
                           xFract="0.31813483"
                           y3="0.61724"
                           yFract="0.06880975"
                           z3="5.51895"
                           zFract="0.24866563"/>
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                           xFract="0.31858078"
                           y3="2.85386"
                           yFract="0.31814756"
                           z3="5.68808"
                           zFract="0.2491838"/>
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                           y3="1.26151"
                           yFract="0.1406328"
                           z3="7.58413"
                           zFract="0.34912394"/>
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                           xFract="0.14264103"
                           y3="3.5581"
                           yFract="0.39665605"
                           z3="7.74226"
                           zFract="0.34894595"/>
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                           xFract="0.39510578"
                           y3="1.27656"
                           yFract="0.14231057"
                           z3="7.73496"
                           zFract="0.3486579"/>
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                           xFract="0.39440615"
                           y3="3.56798"
                           yFract="0.39775747"
                           z3="7.86714"
                           zFract="0.34728572"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.81840843"
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                           xFract="0.3182828"
                           y3="5.09667"
                           yFract="0.56817543"
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                           y3="7.32783"
                           yFract="0.81690456"
                           z3="5.96938"
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                           yFract="0.64784666"
                           z3="7.91049"
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                           y3="7.93448"
                           yFract="0.88453375"
                           z3="8.09053"
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                           y3="5.73764"
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                           z3="8.17837"
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                           y3="8.0075"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05518"
                           xFract="0.06788738"
                           y3="0.61427"
                           yFract="0.06847866"
                           z3="5.41546"
                           zFract="0.25126609"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35819"
                           xFract="0.06991512"
                           y3="2.84594"
                           yFract="0.31726464"
                           z3="5.51963"
                           zFract="0.24869067"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64556"
                           xFract="0.31806369"
                           y3="0.61826"
                           yFract="0.06892346"
                           z3="5.51818"
                           zFract="0.24862806"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93763"
                           xFract="0.3187196"
                           y3="2.85559"
                           yFract="0.31834042"
                           z3="5.69237"
                           zFract="0.24937617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20153"
                           xFract="0.14284289"
                           y3="1.25996"
                           yFract="0.14046001"
                           z3="7.58294"
                           zFract="0.3490757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52226"
                           xFract="0.14277908"
                           y3="3.56014"
                           yFract="0.39688347"
                           z3="7.74182"
                           zFract="0.34891429"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82224"
                           xFract="0.39516082"
                           y3="1.27818"
                           yFract="0.14249117"
                           z3="7.73502"
                           zFract="0.34865369"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12476"
                           xFract="0.39409697"
                           y3="3.56467"
                           yFract="0.39738848"
                           z3="7.86825"
                           zFract="0.3473583"/>
                     <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="3.62719"
                           xFract="0.06792561"
                           y3="5.09075"
                           yFract="0.56751547"
                           z3="5.7361"
                           zFract="0.25148635"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92495"
                           xFract="0.06839132"
                           y3="7.34141"
                           yFract="0.81841846"
                           z3="5.80334"
                           zFract="0.24715314"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22087"
                           xFract="0.31831317"
                           y3="5.09668"
                           yFract="0.56817655"
                           z3="5.78741"
                           zFract="0.2464116"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51405"
                           xFract="0.31961171"
                           y3="7.32437"
                           yFract="0.81651884"
                           z3="5.97623"
                           zFract="0.24786241"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82902"
                           xFract="0.1442075"
                           y3="5.80913"
                           yFract="0.64760029"
                           z3="7.91359"
                           zFract="0.34948644"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08909"
                           xFract="0.14730494"
                           y3="7.94679"
                           yFract="0.88590606"
                           z3="8.08958"
                           zFract="0.35057823"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.32647"
                           xFract="0.38852606"
                           y3="5.75684"
                           yFract="0.64177101"
                           z3="8.18378"
                           zFract="0.3551067"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66263"
                           xFract="0.39277754"
                           y3="8.00617"
                           yFract="0.89252573"
                           z3="8.11557"
                           zFract="0.34427849"/>
                     <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="6.22524"
                           xFract="0.56796312"
                           y3="0.60861"
                           yFract="0.06784768"
                           z3="5.74186"
                           zFract="0.2517469"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52217"
                           xFract="0.56913714"
                           y3="2.84507"
                           yFract="0.31716766"
                           z3="5.82709"
                           zFract="0.24828801"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81698"
                           xFract="0.81819537"
                           y3="0.61396"
                           yFract="0.0684441"
                           z3="5.83917"
                           zFract="0.24884759"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08212"
                           xFract="0.81608262"
                           y3="2.85427"
                           yFract="0.31819327"
                           z3="6.00616"
                           zFract="0.24932896"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38862"
                           xFract="0.64377239"
                           y3="1.26857"
                           yFract="0.14141985"
                           z3="7.89303"
                           zFract="0.34871453"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.63335"
                           xFract="0.63509541"
                           y3="3.59156"
                           yFract="0.40038617"
                           z3="8.12674"
                           zFract="0.35226253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99546"
                           xFract="0.89586187"
                           y3="1.26676"
                           yFract="0.14121807"
                           z3="8.06457"
                           zFract="0.34928352"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27154"
                           xFract="0.89361994"
                           y3="3.52844"
                           yFract="0.39334956"
                           z3="8.10615"
                           zFract="0.3437846"/>
                     <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"/>
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                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           id="a56"
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
                           x3="8.81429"
                           xFract="0.56894216"
                           y3="5.09781"
                           yFract="0.56830252"
                           z3="6.03352"
                           zFract="0.25053035"/>
                     <atom elementType="Cu"
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                           x3="10.09862"
                           xFract="0.56880324"
                           y3="7.33598"
                           yFract="0.81781312"
                           z3="6.15739"
                           zFract="0.24892683"/>
                     <atom elementType="Cu"
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                           x3="11.39253"
                           xFract="0.81763453"
                           y3="5.10739"
                           yFract="0.5693705"
                           z3="6.15909"
                           zFract="0.24899538"/>
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                           x3="12.67513"
                           xFract="0.81778763"
                           y3="7.33729"
                           yFract="0.81795916"
                           z3="6.31425"
                           zFract="0.24888598"/>
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                           xFract="0.64181673"
                           y3="5.77079"
                           yFract="0.64332615"
                           z3="8.2136"
                           zFract="0.34890535"/>
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                           x3="11.25763"
                           xFract="0.64241531"
                           y3="8.0279"
                           yFract="0.89494818"
                           z3="8.3697"
                           zFract="0.34873642"/>
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                           x3="12.58919"
                           xFract="0.89702564"
                           y3="5.76078"
                           yFract="0.64221024"
                           z3="8.37961"
                           zFract="0.34914778"/>
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                           xFract="0.89599193"
                           y3="8.00723"
                           yFract="0.8926439"
                           z3="8.43947"
                           zFract="0.34452537"/>
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                           xFract="0.21822251"
                           y3="1.96886"
                           yFract="0.219488"
                           z3="9.74415"
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                           y3="1.88406"
                           yFract="0.21003451"
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                           xFract="0.71903581"
                           y3="6.44801"
                           yFract="0.71882246"
                           z3="10.37831"
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                           xFract="0.21913386"
                           y3="6.61302"
                           yFract="0.73721773"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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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="1.05297"
                           xFract="0.06838566"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.4322"
                           zFract="0.25208316"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35811"
                           xFract="0.06988739"
                           y3="2.8463"
                           yFract="0.31730478"
                           z3="5.51749"
                           zFract="0.2485894"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64511"
                           xFract="0.31785026"
                           y3="0.62132"
                           yFract="0.06926459"
                           z3="5.51584"
                           zFract="0.24851392"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94494"
                           xFract="0.31913801"
                           y3="2.86078"
                           yFract="0.318919"
                           z3="5.70524"
                           zFract="0.24995323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19602"
                           xFract="0.14256904"
                           y3="1.2553"
                           yFract="0.13994051"
                           z3="7.57937"
                           zFract="0.34893106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53007"
                           xFract="0.14319251"
                           y3="3.56629"
                           yFract="0.39756907"
                           z3="7.7405"
                           zFract="0.34881925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82677"
                           xFract="0.39532938"
                           y3="1.28303"
                           yFract="0.14303185"
                           z3="7.73519"
                           zFract="0.34864054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10946"
                           xFract="0.39316887"
                           y3="3.55475"
                           yFract="0.3962826"
                           z3="7.87158"
                           zFract="0.34757603"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <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="3.63483"
                           xFract="0.06838536"
                           y3="5.09577"
                           yFract="0.5680751"
                           z3="5.74938"
                           zFract="0.25208207"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92814"
                           xFract="0.06868579"
                           y3="7.34166"
                           yFract="0.81844633"
                           z3="5.81168"
                           zFract="0.24753674"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22186"
                           xFract="0.31840665"
                           y3="5.09672"
                           yFract="0.56818101"
                           z3="5.80262"
                           zFract="0.24712582"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50937"
                           xFract="0.31973684"
                           y3="7.31397"
                           yFract="0.81535946"
                           z3="5.99679"
                           zFract="0.24886268"/>
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                           id="a29"
                           x3="4.80559"
                           xFract="0.14231193"
                           y3="5.80248"
                           yFract="0.64685895"
                           z3="7.92287"
                           zFract="0.35000271"/>
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                           id="a30"
                           x3="6.09979"
                           xFract="0.14628738"
                           y3="7.98374"
                           yFract="0.89002524"
                           z3="8.08675"
                           zFract="0.35035221"/>
                     <atom elementType="Cu"
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                           x3="7.33843"
                           xFract="0.38648358"
                           y3="5.81444"
                           yFract="0.64819224"
                           z3="8.19999"
                           zFract="0.35574029"/>
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                           id="a32"
                           x3="8.66026"
                           xFract="0.39276946"
                           y3="8.00219"
                           yFract="0.89208204"
                           z3="8.11069"
                           zFract="0.34406189"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22451"
                           xFract="0.56793254"
                           y3="0.60789"
                           yFract="0.06776742"
                           z3="5.74333"
                           zFract="0.25181952"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 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="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05232"
                           xFract="0.06850275"
                           y3="0.59821"
                           yFract="0.06668829"
                           z3="5.43424"
                           zFract="0.25218663"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3579"
                           xFract="0.06984155"
                           y3="2.84676"
                           yFract="0.31735606"
                           z3="5.51688"
                           zFract="0.24856048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64541"
                           xFract="0.31773044"
                           y3="0.6240"
                           yFract="0.06956336"
                           z3="5.51386"
                           zFract="0.24841522"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94844"
                           xFract="0.31932696"
                           y3="2.86347"
                           yFract="0.31921888"
                           z3="5.7091"
                           zFract="0.25012063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19972"
                           xFract="0.14272234"
                           y3="1.25898"
                           yFract="0.14035076"
                           z3="7.58067"
                           zFract="0.34897553"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53045"
                           xFract="0.14326478"
                           y3="3.56565"
                           yFract="0.39749773"
                           z3="7.74267"
                           zFract="0.34892153"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82699"
                           xFract="0.39527512"
                           y3="1.28439"
                           yFract="0.14318346"
                           z3="7.73675"
                           zFract="0.34871118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10928"
                           xFract="0.39293323"
                           y3="3.55868"
                           yFract="0.39672071"
                           z3="7.8759"
                           zFract="0.34777367"/>
                     <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="3.63907"
                           xFract="0.06863418"
                           y3="5.09867"
                           yFract="0.56839839"
                           z3="5.75237"
                           zFract="0.25220597"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92902"
                           xFract="0.06881362"
                           y3="7.34089"
                           yFract="0.81836049"
                           z3="5.81765"
                           zFract="0.24781697"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22175"
                           xFract="0.31841823"
                           y3="5.09632"
                           yFract="0.56813642"
                           z3="5.81525"
                           zFract="0.24772231"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50725"
                           xFract="0.31973016"
                           y3="7.3104"
                           yFract="0.81496147"
                           z3="6.00293"
                           zFract="0.24916426"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79747"
                           xFract="0.14145538"
                           y3="5.80377"
                           yFract="0.64700276"
                           z3="7.92793"
                           zFract="0.35026256"/>
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                           id="a30"
                           x3="6.09688"
                           xFract="0.14425241"
                           y3="8.01532"
                           yFract="0.89354577"
                           z3="8.07796"
                           zFract="0.34989342"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35384"
                           xFract="0.38712189"
                           y3="5.82977"
                           yFract="0.64990123"
                           z3="8.20097"
                           zFract="0.35571642"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66669"
                           xFract="0.39305394"
                           y3="8.00826"
                           yFract="0.89275872"
                           z3="8.11028"
                           zFract="0.34401387"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22457"
                           xFract="0.56795611"
                           y3="0.60757"
                           yFract="0.06773174"
                           z3="5.74319"
                           zFract="0.25181328"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52243"
                           xFract="0.56900956"
                           y3="2.84782"
                           yFract="0.31747423"
                           z3="5.84071"
                           zFract="0.24892485"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82027"
                           xFract="0.81835846"
                           y3="0.61675"
                           yFract="0.06875513"
                           z3="5.8361"
                           zFract="0.24868869"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.06973"
                           xFract="0.8144979"
                           y3="2.86124"
                           yFract="0.31897028"
                           z3="6.01975"
                           zFract="0.24999383"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3908"
                           xFract="0.64391593"
                           y3="1.26978"
                           yFract="0.14155474"
                           z3="7.8920"
                           zFract="0.34865765"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65681"
                           xFract="0.63751032"
                           y3="3.58891"
                           yFract="0.40009074"
                           z3="8.14388"
                           zFract="0.3530074"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9995"
                           xFract="0.89603527"
                           y3="1.27067"
                           yFract="0.14165396"
                           z3="8.06236"
                           zFract="0.34916114"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26508"
                           xFract="0.89293662"
                           y3="3.5295"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.05381"
                           xFract="0.06799818"
                           y3="0.60989"
                           yFract="0.06799038"
                           z3="5.41973"
                           zFract="0.25147868"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35781"
                           xFract="0.06974678"
                           y3="2.84831"
                           yFract="0.31752885"
                           z3="5.51731"
                           zFract="0.24857843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64654"
                           xFract="0.31761532"
                           y3="0.62804"
                           yFract="0.07001373"
                           z3="5.51134"
                           zFract="0.24828639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94936"
                           xFract="0.31933204"
                           y3="2.86498"
                           yFract="0.31938722"
                           z3="5.70766"
                           zFract="0.25004756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21137"
                           xFract="0.14297831"
                           y3="1.27465"
                           yFract="0.14209765"
                           z3="7.58342"
                           zFract="0.34904541"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52589"
                           xFract="0.14291729"
                           y3="3.56397"
                           yFract="0.39731044"
                           z3="7.74603"
                           zFract="0.34909592"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82888"
                           xFract="0.39539896"
                           y3="1.28545"
                           yFract="0.14330163"
                           z3="7.73842"
                           zFract="0.3487827"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11766"
                           xFract="0.39297251"
                           y3="3.57256"
                           yFract="0.39826805"
                           z3="7.87867"
                           zFract="0.34785691"/>
                     <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="3.63962"
                           xFract="0.06867624"
                           y3="5.09887"
                           yFract="0.56842069"
                           z3="5.74985"
                           zFract="0.25208523"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92676"
                           xFract="0.06866124"
                           y3="7.3397"
                           yFract="0.81822783"
                           z3="5.81952"
                           zFract="0.24791365"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21947"
                           xFract="0.31819062"
                           y3="5.09645"
                           yFract="0.56815091"
                           z3="5.82356"
                           zFract="0.24812048"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50884"
                           xFract="0.31961897"
                           y3="7.31517"
                           yFract="0.81549323"
                           z3="5.99819"
                           zFract="0.24892821"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80409"
                           xFract="0.14140172"
                           y3="5.81626"
                           yFract="0.64839514"
                           z3="7.93039"
                           zFract="0.35033859"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08656"
                           xFract="0.14227693"
                           y3="8.03293"
                           yFract="0.89550893"
                           z3="8.06513"
                           zFract="0.34928886"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36947"
                           xFract="0.38884821"
                           y3="5.82589"
                           yFract="0.64946869"
                           z3="8.18422"
                           zFract="0.35488805"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67929"
                           xFract="0.39336676"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.11207"
                           zFract="0.34403468"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22561"
                           xFract="0.56801666"
                           y3="0.60829"
                           yFract="0.06781201"
                           z3="5.74361"
                           zFract="0.25182888"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52181"
                           xFract="0.5689513"
                           y3="2.84779"
                           yFract="0.31747088"
                           z3="5.84671"
                           zFract="0.24920959"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81946"
                           xFract="0.81816355"
                           y3="0.61885"
                           yFract="0.06898924"
                           z3="5.83206"
                           zFract="0.24849703"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.06936"
                           xFract="0.81433274"
                           y3="2.86357"
                           yFract="0.31923003"
                           z3="6.0189"
                           zFract="0.24995093"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39317"
                           xFract="0.6439129"
                           y3="1.27396"
                           yFract="0.14202073"
                           z3="7.89381"
                           zFract="0.34872917"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67258"
                           xFract="0.63983159"
                           y3="3.57456"
                           yFract="0.39849101"
                           z3="8.14232"
                           zFract="0.35291231"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99695"
                           xFract="0.8951846"
                           y3="1.28155"
                           yFract="0.14286686"
                           z3="8.06303"
                           zFract="0.34918191"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26964"
                           xFract="0.89313308"
                           y3="3.5339"
                           yFract="0.39395824"
                           z3="8.10816"
                           zFract="0.34387574"/>
                     <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"
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                  <formula concise="H2Br3Cu64">
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                     <bond atomRefs2="a34 a49" 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"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.05555"
                           xFract="0.06739394"
                           y3="0.6238"
                           yFract="0.06954106"
                           z3="5.41122"
                           zFract="0.25104919"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35941"
                           xFract="0.06968987"
                           y3="2.85212"
                           yFract="0.31795359"
                           z3="5.51647"
                           zFract="0.24852784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6478"
                           xFract="0.31755442"
                           y3="0.63133"
                           yFract="0.0703805"
                           z3="5.5107"
                           zFract="0.24824709"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9478"
                           xFract="0.31915181"
                           y3="2.86551"
                           yFract="0.3194463"
                           z3="5.70687"
                           zFract="0.25001393"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2127"
                           xFract="0.14263819"
                           y3="1.28309"
                           yFract="0.14303854"
                           z3="7.57839"
                           zFract="0.34879031"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52786"
                           xFract="0.14270511"
                           y3="3.57122"
                           yFract="0.39811867"
                           z3="7.74495"
                           zFract="0.34902721"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83595"
                           xFract="0.39574808"
                           y3="1.29147"
                           yFract="0.14397274"
                           z3="7.73803"
                           zFract="0.34873386"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11568"
                           xFract="0.39275279"
                           y3="3.57307"
                           yFract="0.39832491"
                           z3="7.87004"
                           zFract="0.34745487"/>
                     <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="3.63579"
                           xFract="0.06844595"
                           y3="5.09635"
                           yFract="0.56813976"
                           z3="5.75121"
                           zFract="0.25216461"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92402"
                           xFract="0.06818314"
                           y3="7.34354"
                           yFract="0.81865591"
                           z3="5.81302"
                           zFract="0.24760867"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21812"
                           xFract="0.31788964"
                           y3="5.09952"
                           yFract="0.56849315"
                           z3="5.81329"
                           zFract="0.24763502"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51273"
                           xFract="0.31945301"
                           y3="7.32493"
                           yFract="0.81658127"
                           z3="5.99242"
                           zFract="0.24862864"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80488"
                           xFract="0.14121098"
                           y3="5.82107"
                           yFract="0.64893136"
                           z3="7.92097"
                           zFract="0.34988412"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09033"
                           xFract="0.14299564"
                           y3="8.02655"
                           yFract="0.89479769"
                           z3="8.05523"
                           zFract="0.34882185"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37011"
                           xFract="0.38923438"
                           y3="5.82005"
                           yFract="0.64881765"
                           z3="8.16587"
                           zFract="0.35403076"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67928"
                           xFract="0.39296874"
                           y3="8.03171"
                           yFract="0.89537292"
                           z3="8.11074"
                           zFract="0.34396006"/>
                     <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="6.22672"
                           xFract="0.56804621"
                           y3="0.60969"
                           yFract="0.06796808"
                           z3="5.74477"
                           zFract="0.25187803"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52124"
                           xFract="0.56894451"
                           y3="2.84692"
                           yFract="0.31737389"
                           z3="5.84405"
                           zFract="0.24908727"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81919"
                           xFract="0.81809358"
                           y3="0.61964"
                           yFract="0.0690773"
                           z3="5.83239"
                           zFract="0.24851205"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07426"
                           xFract="0.81477308"
                           y3="2.86417"
                           yFract="0.31929692"
                           z3="6.01337"
                           zFract="0.24967505"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39223"
                           xFract="0.64368488"
                           y3="1.27643"
                           yFract="0.14229608"
                           z3="7.89613"
                           zFract="0.34883715"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6831"
                           xFract="0.64149155"
                           y3="3.56298"
                           yFract="0.39720007"
                           z3="8.13692"
                           zFract="0.35264669"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00339"
                           xFract="0.89540896"
                           y3="1.28872"
                           yFract="0.14366617"
                           z3="8.05653"
                           zFract="0.34884488"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27507"
                           xFract="0.89332811"
                           y3="3.53984"
                           yFract="0.39462043"
                           z3="8.10934"
                           zFract="0.34390579"/>
                     <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="8.80167"
                           xFract="0.56747069"
                           y3="5.10234"
                           yFract="0.56880752"
                           z3="6.0598"
                           zFract="0.25179829"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10257"
                           xFract="0.56899348"
                           y3="7.33943"
                           yFract="0.81819773"
                           z3="6.14741"
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                  <formula concise="H2Br3Cu64">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05772"
                           xFract="0.06738713"
                           y3="0.6277"
                           yFract="0.06997583"
                           z3="5.40989"
                           zFract="0.25097371"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36256"
                           xFract="0.06965284"
                           y3="2.85827"
                           yFract="0.31863919"
                           z3="5.51359"
                           zFract="0.24837269"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65087"
                           xFract="0.31762073"
                           y3="0.63548"
                           yFract="0.07084314"
                           z3="5.5110"
                           zFract="0.24824544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94616"
                           xFract="0.31891887"
                           y3="2.86685"
                           yFract="0.31959569"
                           z3="5.70337"
                           zFract="0.2498514"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2141"
                           xFract="0.14261526"
                           y3="1.28594"
                           yFract="0.14335625"
                           z3="7.57369"
                           zFract="0.34855991"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5324"
                           xFract="0.14297294"
                           y3="3.5743"
                           yFract="0.39846203"
                           z3="7.74812"
                           zFract="0.34915843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83706"
                           xFract="0.39537059"
                           y3="1.3002"
                           yFract="0.14494595"
                           z3="7.74034"
                           zFract="0.34882499"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11023"
                           xFract="0.39257471"
                           y3="3.56679"
                           yFract="0.39762481"
                           z3="7.85299"
                           zFract="0.34667719"/>
                     <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="3.63357"
                           xFract="0.06817083"
                           y3="5.09744"
                           yFract="0.56826127"
                           z3="5.74739"
                           zFract="0.25198909"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92314"
                           xFract="0.06760162"
                           y3="7.35248"
                           yFract="0.81965254"
                           z3="5.80711"
                           zFract="0.24731763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22022"
                           xFract="0.31775334"
                           y3="5.10563"
                           yFract="0.56917429"
                           z3="5.79961"
                           zFract="0.24697375"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5152"
                           xFract="0.31937636"
                           y3="7.33061"
                           yFract="0.81721448"
                           z3="5.98753"
                           zFract="0.24838146"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79936"
                           xFract="0.14070405"
                           y3="5.82059"
                           yFract="0.64887784"
                           z3="7.90216"
                           zFract="0.34901397"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09777"
                           xFract="0.14380423"
                           y3="8.02494"
                           yFract="0.8946182"
                           z3="8.04006"
                           zFract="0.34808781"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36478"
                           xFract="0.38947882"
                           y3="5.80637"
                           yFract="0.6472926"
                           z3="8.15052"
                           zFract="0.35334524"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67604"
                           xFract="0.39259502"
                           y3="8.0328"
                           yFract="0.89549443"
                           z3="8.10836"
                           zFract="0.34385537"/>
                     <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="6.22793"
                           xFract="0.56809932"
                           y3="0.61084"
                           yFract="0.06809628"
                           z3="5.74385"
                           zFract="0.25182924"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52338"
                           xFract="0.56912361"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.83794"
                           zFract="0.24879217"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81946"
                           xFract="0.81800251"
                           y3="0.62175"
                           yFract="0.06931253"
                           z3="5.83444"
                           zFract="0.24860441"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07929"
                           xFract="0.81513714"
                           y3="2.86637"
                           yFract="0.31954218"
                           z3="6.00855"
                           zFract="0.24942961"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3953"
                           xFract="0.64380449"
                           y3="1.27962"
                           yFract="0.1426517"
                           z3="7.90048"
                           zFract="0.34902806"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67955"
                           xFract="0.64125779"
                           y3="3.56101"
                           yFract="0.39698046"
                           z3="8.13255"
                           zFract="0.35245418"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01256"
                           xFract="0.89621374"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="8.04907"
                           zFract="0.34846423"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27984"
                           xFract="0.89336272"
                           y3="3.54752"
                           yFract="0.3954766"
                           z3="8.10875"
                           zFract="0.34385138"/>
                     <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="8.80628"
                           xFract="0.56781914"
                           y3="5.10409"
                           yFract="0.56900261"
                           z3="6.05231"
                           zFract="0.25142892"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10413"
                           xFract="0.56904044"
                           y3="7.3413"
                           yFract="0.8184062"
                           z3="6.15066"
                           zFract="0.24858473"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39681"
                           xFract="0.81795219"
                           y3="5.10912"
                           yFract="0.56956336"
                           z3="6.15126"
                           zFract="0.24861096"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67375"
                           xFract="0.81769255"
                           y3="7.3366"
                           yFract="0.81788224"
                           z3="6.31441"
                           zFract="0.24889866"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96288"
                           xFract="0.64177633"
                           y3="5.7856"
                           yFract="0.64497717"
                           z3="8.20886"
                           zFract="0.34863379"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2610"
                           xFract="0.6422213"
                           y3="8.03726"
                           yFract="0.89599163"
                           z3="8.37357"
                           zFract="0.34889354"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58885"
                           xFract="0.89642302"
                           y3="5.77104"
                           yFract="0.64335402"
                           z3="8.38429"
                           zFract="0.34935229"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85936"
                           xFract="0.89390866"
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                  <formula concise="H2Br3Cu64">
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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="0.31969044"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06286"
                           xFract="0.06799893"
                           y3="0.62563"
                           yFract="0.06974507"
                           z3="5.4083"
                           zFract="0.25088736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36366"
                           xFract="0.06954038"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.51298"
                           zFract="0.24833417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65419"
                           xFract="0.31778173"
                           y3="0.63836"
                           yFract="0.07116421"
                           z3="5.51159"
                           zFract="0.24825887"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94577"
                           xFract="0.31869903"
                           y3="2.87013"
                           yFract="0.31996134"
                           z3="5.69553"
                           zFract="0.24947739"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21728"
                           xFract="0.14291988"
                           y3="1.28599"
                           yFract="0.14336183"
                           z3="7.57106"
                           zFract="0.34842664"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53046"
                           xFract="0.14264491"
                           y3="3.57683"
                           yFract="0.39874407"
                           z3="7.74861"
                           zFract="0.3491829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83518"
                           xFract="0.39525439"
                           y3="1.29902"
                           yFract="0.14481441"
                           z3="7.73974"
                           zFract="0.34880409"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10819"
                           xFract="0.39266461"
                           y3="3.56162"
                           yFract="0.39704846"
                           z3="7.83585"
                           zFract="0.34588356"/>
                     <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="3.63403"
                           xFract="0.06797429"
                           y3="5.10178"
                           yFract="0.56874509"
                           z3="5.74093"
                           zFract="0.25167593"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92295"
                           xFract="0.06721009"
                           y3="7.3592"
                           yFract="0.82040168"
                           z3="5.80492"
                           zFract="0.24720369"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22278"
                           xFract="0.31778534"
                           y3="5.10951"
                           yFract="0.56960683"
                           z3="5.79449"
                           zFract="0.24671848"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51813"
                           xFract="0.31982951"
                           y3="7.32755"
                           yFract="0.81687335"
                           z3="5.9840"
                           zFract="0.24821168"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79888"
                           xFract="0.14064987"
                           y3="5.82073"
                           yFract="0.64889345"
                           z3="7.88478"
                           zFract="0.34819566"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1017"
                           xFract="0.14453564"
                           y3="8.01861"
                           yFract="0.89391254"
                           z3="8.03268"
                           zFract="0.34773908"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35275"
                           xFract="0.38866357"
                           y3="5.80011"
                           yFract="0.64659474"
                           z3="8.14295"
                           zFract="0.35303349"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67364"
                           xFract="0.39265956"
                           y3="8.02746"
                           yFract="0.89489913"
                           z3="8.10679"
                           zFract="0.34379719"/>
                     <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="6.22913"
                           xFract="0.56806816"
                           y3="0.61349"
                           yFract="0.0683917"
                           z3="5.7479"
                           zFract="0.25201231"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5275"
                           xFract="0.56946411"
                           y3="2.84846"
                           yFract="0.31754557"
                           z3="5.83263"
                           zFract="0.24852818"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8196"
                           xFract="0.81773005"
                           y3="0.6269"
                           yFract="0.06988665"
                           z3="5.83406"
                           zFract="0.24857749"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08165"
                           xFract="0.81517035"
                           y3="2.86988"
                           yFract="0.31993347"
                           z3="6.01116"
                           zFract="0.24953999"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39812"
                           xFract="0.64402711"
                           y3="1.28052"
                           yFract="0.14275203"
                           z3="7.90042"
                           zFract="0.34901559"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67226"
                           xFract="0.64038873"
                           y3="3.56397"
                           yFract="0.39731044"
                           z3="8.12541"
                           zFract="0.35213362"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01961"
                           xFract="0.8967403"
                           y3="1.29298"
                           yFract="0.14414107"
                           z3="8.04553"
                           zFract="0.34827232"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2791"
                           xFract="0.89300354"
                           y3="3.5527"
                           yFract="0.39605406"
                           z3="8.10469"
                           zFract="0.34365344"/>
                     <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="8.80653"
                           xFract="0.56760785"
                           y3="5.10833"
                           yFract="0.56947529"
                           z3="6.04992"
                           zFract="0.25130843"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10559"
                           xFract="0.56896389"
                           y3="7.34522"
                           yFract="0.8188432"
                           z3="6.15378"
                           zFract="0.24872108"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39719"
                           xFract="0.8176624"
                           y3="5.1150"
                           yFract="0.57021886"
                           z3="6.15164"
                           zFract="0.24861796"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6751"
                           xFract="0.81756871"
                           y3="7.34118"
                           yFract="0.81839282"
                           z3="6.31559"
                           zFract="0.24894275"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95563"
                           xFract="0.64115381"
                           y3="5.78419"
                           yFract="0.64481998"
                           z3="8.20874"
                           zFract="0.3486514"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25713"
                           xFract="0.64167951"
                           y3="8.04028"
                           yFract="0.8963283"
                           z3="8.37547"
                           zFract="0.34898924"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58854"
                           xFract="0.89599656"
                           y3="5.77818"
                           yFract="0.64414999"
                           z3="8.38491"
                           zFract="0.34937049"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86638"
                           xFract="0.89437123"
                           y3="8.03182"
                           yFract="0.89538518"
                           z3="8.43777"
                           zFract="0.34441177"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.3835"
                           xFract="0.21725778"
                           y3="1.97739"
                           yFract="0.22043892"
                           z3="9.74187"
                           zFract="0.44625959"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.66833"
                           xFract="0.74838281"
                           y3="1.61238"
                           yFract="0.1797477"
                           z3="10.09912"
                           zFract="0.44846395"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.15443"
                           xFract="0.72027587"
                           y3="6.44615"
                           yFract="0.71861511"
                           z3="10.38913"
                           zFract="0.4468912"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.9745"
                           xFract="0.21203978"
                           y3="6.58158"
                           yFract="0.73371281"
                           z3="8.9392"
                           zFract="0.39324816"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.2834"
                           xFract="0.46692638"
                           y3="4.27004"
                           yFract="0.47602294"
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                  <formula concise="H2Br3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="2.86282"
                           yFract="0.31914642"
                           z3="5.51363"
                           zFract="0.24836464"/>
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                           y3="0.63888"
                           yFract="0.07122217"
                           z3="5.51181"
                           zFract="0.24826592"/>
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                           yFract="0.32013525"
                           z3="5.69243"
                           zFract="0.24932839"/>
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                           y3="1.28526"
                           yFract="0.14328045"
                           z3="7.56965"
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                           yFract="0.39906402"
                           z3="7.74672"
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                           yFract="0.14446994"
                           z3="7.73807"
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                           y3="3.56064"
                           yFract="0.39693921"
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                           zFract="0.3456433"/>
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                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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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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                           yFract="0.56964697"
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                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 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="H2Br3Cu64">
                     <atomArray count="2 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="1.06416"
                           xFract="0.06814237"
                           y3="0.62531"
                           yFract="0.06970939"
                           z3="5.40798"
                           zFract="0.25086906"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3635"
                           xFract="0.06950603"
                           y3="2.86255"
                           yFract="0.31911632"
                           z3="5.51333"
                           zFract="0.24835057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65466"
                           xFract="0.31781161"
                           y3="0.63864"
                           yFract="0.07119542"
                           z3="5.51171"
                           zFract="0.2482627"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94581"
                           xFract="0.31865514"
                           y3="2.87099"
                           yFract="0.32005721"
                           z3="5.69382"
                           zFract="0.24939522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21742"
                           xFract="0.14295562"
                           y3="1.28559"
                           yFract="0.14331724"
                           z3="7.57028"
                           zFract="0.34839013"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52929"
                           xFract="0.14244352"
                           y3="3.57842"
                           yFract="0.39892132"
                           z3="7.74757"
                           zFract="0.34913459"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83536"
                           xFract="0.39536619"
                           y3="1.29732"
                           yFract="0.14462489"
                           z3="7.73882"
                           zFract="0.34876304"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10828"
                           xFract="0.39270329"
                           y3="3.56108"
                           yFract="0.39698826"
                           z3="7.83303"
                           zFract="0.34575124"/>
                     <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="3.63419"
                           xFract="0.06794422"
                           y3="5.1026"
                           yFract="0.56883651"
                           z3="5.74038"
                           zFract="0.25164816"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92283"
                           xFract="0.06715851"
                           y3="7.35992"
                           yFract="0.82048195"
                           z3="5.80472"
                           zFract="0.24719341"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22304"
                           xFract="0.31779937"
                           y3="5.10971"
                           yFract="0.56962913"
                           z3="5.7945"
                           zFract="0.24671787"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51896"
                           xFract="0.31997249"
                           y3="7.32642"
                           yFract="0.81674738"
                           z3="5.98345"
                           zFract="0.24818524"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79885"
                           xFract="0.14066197"
                           y3="5.82046"
                           yFract="0.64886335"
                           z3="7.88176"
                           zFract="0.34805381"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10213"
                           xFract="0.14463162"
                           y3="8.01763"
                           yFract="0.89380329"
                           z3="8.03217"
                           zFract="0.34771543"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35066"
                           xFract="0.38847709"
                           y3="5.79983"
                           yFract="0.64656353"
                           z3="8.14215"
                           zFract="0.35300226"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67326"
                           xFract="0.39270391"
                           y3="8.0260"
                           yFract="0.89473637"
                           z3="8.10658"
                           zFract="0.34379083"/>
                     <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="6.22935"
                           xFract="0.56804555"
                           y3="0.61428"
                           yFract="0.06847977"
                           z3="5.74963"
                           zFract="0.25209192"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52831"
                           xFract="0.56953353"
                           y3="2.84862"
                           yFract="0.31756341"
                           z3="5.83181"
                           zFract="0.24848691"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81966"
                           xFract="0.81766644"
                           y3="0.62815"
                           yFract="0.070026"
                           z3="5.83362"
                           zFract="0.24855448"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08187"
                           xFract="0.81515552"
                           y3="2.87053"
                           yFract="0.32000593"
                           z3="6.01245"
                           zFract="0.2495991"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39804"
                           xFract="0.64403492"
                           y3="1.28024"
                           yFract="0.14272082"
                           z3="7.89961"
                           zFract="0.3489781"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67151"
                           xFract="0.64027903"
                           y3="3.56464"
                           yFract="0.39738513"
                           z3="8.12352"
                           zFract="0.35204555"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0211"
                           xFract="0.8968349"
                           y3="1.29387"
                           yFract="0.14424029"
                           z3="8.04505"
                           zFract="0.3482439"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27833"
                           xFract="0.89289523"
                           y3="3.55331"
                           yFract="0.39612207"
                           z3="8.1036"
                           zFract="0.34360325"/>
                     <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="8.80638"
                           xFract="0.56753782"
                           y3="5.10933"
                           yFract="0.56958677"
                           z3="6.05012"
                           zFract="0.25131662"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10576"
                           xFract="0.56893256"
                           y3="7.34608"
                           yFract="0.81893907"
                           z3="6.15405"
                           zFract="0.24873188"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39728"
                           xFract="0.81760335"
                           y3="5.11622"
                           yFract="0.57035486"
                           z3="6.15184"
                           zFract="0.2486251"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67562"
                           xFract="0.8175479"
                           y3="7.34246"
                           yFract="0.81853551"
                           z3="6.31615"
                           zFract="0.24896551"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95372"
                           xFract="0.64100416"
                           y3="5.78356"
                           yFract="0.64474975"
                           z3="8.20837"
                           zFract="0.34864052"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25624"
                           xFract="0.64152406"
                           y3="8.04153"
                           yFract="0.89646765"
                           z3="8.37559"
                           zFract="0.34899538"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58881"
                           xFract="0.89597268"
                           y3="5.77908"
                           yFract="0.64425032"
                           z3="8.38455"
                           zFract="0.34935124"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86788"
                           xFract="0.89449513"
                           y3="8.0322"
                           yFract="0.89542755"
                           z3="8.43775"
                           zFract="0.34440586"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38342"
                           xFract="0.21721561"
                           y3="1.97801"
                           yFract="0.22050804"
                           z3="9.74194"
                           zFract="0.44626209"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.66964"
                           xFract="0.74902033"
                           y3="1.60318"
                           yFract="0.17872209"
                           z3="10.09784"
                           zFract="0.44841518"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.15483"
                           xFract="0.720279"
                           y3="6.44679"
                           yFract="0.71868646"
                           z3="10.38959"
                           zFract="0.44691067"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.97526"
                           xFract="0.21215989"
                           y3="6.58074"
                           yFract="0.73361917"
                           z3="8.93626"
                           zFract="0.39310875"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.28369"
                           xFract="0.46703438"
                           y3="4.2686"
                           yFract="0.47586241"
                           z3="8.91065"
                           zFract="0.39198729"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a3 a33" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.23">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06514"
                           xFract="0.06823432"
                           y3="0.62536"
                           yFract="0.06971497"
                           z3="5.40673"
                           zFract="0.25080721"/>
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                           x3="2.36216"
                           xFract="0.06942148"
                           y3="2.86174"
                           yFract="0.31902602"
                           z3="5.51391"
                           zFract="0.24838314"/>
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                           x3="3.65406"
                           xFract="0.3178308"
                           y3="0.63725"
                           yFract="0.07104046"
                           z3="5.51122"
                           zFract="0.24824365"/>
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                           x3="4.94505"
                           xFract="0.31857279"
                           y3="2.87115"
                           yFract="0.32007505"
                           z3="5.69379"
                           zFract="0.24939573"/>
                     <atom elementType="Cu"
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                           x3="2.21814"
                           xFract="0.14310019"
                           y3="1.28424"
                           yFract="0.14316674"
                           z3="7.57056"
                           zFract="0.34840351"/>
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                           xFract="0.14209135"
                           y3="3.5790"
                           yFract="0.39898598"
                           z3="7.74268"
                           zFract="0.34891261"/>
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                           x3="4.83296"
                           xFract="0.39525914"
                           y3="1.29507"
                           yFract="0.14437406"
                           z3="7.73711"
                           zFract="0.34869309"/>
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                           xFract="0.39279656"
                           y3="3.56088"
                           yFract="0.39696597"
                           z3="7.83448"
                           zFract="0.34581749"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.10293"
                           yFract="0.5688733"
                           z3="5.74013"
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                           y3="7.35976"
                           yFract="0.82046411"
                           z3="5.8036"
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                           xFract="0.31783396"
                           y3="5.10759"
                           yFract="0.56939279"
                           z3="5.79519"
                           zFract="0.24675642"/>
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                           xFract="0.31999952"
                           y3="7.32656"
                           yFract="0.81676299"
                           z3="5.98352"
                           zFract="0.24818727"/>
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                           xFract="0.14066256"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.8815"
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                           y3="8.02285"
                           yFract="0.89438521"
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                           xFract="0.38896663"
                           y3="5.79843"
                           yFract="0.64640745"
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                           xFract="0.3927086"
                           y3="8.02414"
                           yFract="0.89452902"
                           z3="8.10769"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
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                           yFract="0.16843362"
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 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="1.06589"
                           xFract="0.06830516"
                           y3="0.62539"
                           yFract="0.06971831"
                           z3="5.40577"
                           zFract="0.25075973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36112"
                           xFract="0.06935538"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.51434"
                           zFract="0.24840745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65359"
                           xFract="0.31784478"
                           y3="0.63618"
                           yFract="0.07092118"
                           z3="5.51084"
                           zFract="0.24822888"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94446"
                           xFract="0.31850909"
                           y3="2.87127"
                           yFract="0.32008843"
                           z3="5.69376"
                           zFract="0.24939582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21868"
                           xFract="0.14320958"
                           y3="1.28321"
                           yFract="0.14305191"
                           z3="7.57077"
                           zFract="0.34841357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52345"
                           xFract="0.14182125"
                           y3="3.57946"
                           yFract="0.39903726"
                           z3="7.73893"
                           zFract="0.34874233"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83112"
                           xFract="0.39517679"
                           y3="1.29335"
                           yFract="0.14418232"
                           z3="7.73579"
                           zFract="0.34863904"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10978"
                           xFract="0.39286828"
                           y3="3.56072"
                           yFract="0.39694813"
                           z3="7.83559"
                           zFract="0.34586822"/>
                     <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="3.63194"
                           xFract="0.06769451"
                           y3="5.10318"
                           yFract="0.56890117"
                           z3="5.73994"
                           zFract="0.25163294"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92449"
                           xFract="0.06733507"
                           y3="7.35963"
                           yFract="0.82044962"
                           z3="5.80274"
                           zFract="0.24709575"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22152"
                           xFract="0.31786068"
                           y3="5.10596"
                           yFract="0.56921108"
                           z3="5.79571"
                           zFract="0.24678557"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51959"
                           xFract="0.32001895"
                           y3="7.32668"
                           yFract="0.81677636"
                           z3="5.98357"
                           zFract="0.24818864"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79679"
                           xFract="0.14066219"
                           y3="5.81687"
                           yFract="0.64846314"
                           z3="7.88131"
                           zFract="0.34804453"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10138"
                           xFract="0.14404713"
                           y3="8.02685"
                           yFract="0.89483113"
                           z3="8.03325"
                           zFract="0.34775312"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3582"
                           xFract="0.38934311"
                           y3="5.79736"
                           yFract="0.64628817"
                           z3="8.14627"
                           zFract="0.35317889"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67147"
                           xFract="0.39271302"
                           y3="8.02272"
                           yFract="0.89437072"
                           z3="8.10853"
                           zFract="0.34389341"/>
                     <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="6.23073"
                           xFract="0.56794405"
                           y3="0.61851"
                           yFract="0.06895133"
                           z3="5.74825"
                           zFract="0.25201581"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52902"
                           xFract="0.5695233"
                           y3="2.85004"
                           yFract="0.31772171"
                           z3="5.82988"
                           zFract="0.2483915"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82449"
                           xFract="0.81800117"
                           y3="0.63053"
                           yFract="0.07029132"
                           z3="5.83095"
                           zFract="0.24841068"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08092"
                           xFract="0.81502926"
                           y3="2.87115"
                           yFract="0.32007505"
                           z3="6.01116"
                           zFract="0.24953998"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39776"
                           xFract="0.6440384"
                           y3="1.27969"
                           yFract="0.14265951"
                           z3="7.89614"
                           zFract="0.34881622"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67422"
                           xFract="0.64067204"
                           y3="3.56228"
                           yFract="0.39712204"
                           z3="8.11644"
                           zFract="0.35170786"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02364"
                           xFract="0.89695882"
                           y3="1.29606"
                           yFract="0.14448443"
                           z3="8.04382"
                           zFract="0.34817492"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27406"
                           xFract="0.89241862"
                           y3="3.55446"
                           yFract="0.39625027"
                           z3="8.10499"
                           zFract="0.34367918"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           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="8.80696"
                           xFract="0.56758167"
                           y3="5.10955"
                           yFract="0.56961129"
                           z3="6.0496"
                           zFract="0.25129006"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10827"
                           xFract="0.5690347"
                           y3="7.34861"
                           yFract="0.81922111"
                           z3="6.15054"
                           zFract="0.24855492"/>
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                           id="a59"
                           x3="11.39841"
                           xFract="0.81751211"
                           y3="5.11983"
                           yFract="0.5707573"
                           z3="6.15148"
                           zFract="0.24859883"/>
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                           id="a60"
                           x3="12.67701"
                           xFract="0.81732686"
                           y3="7.34886"
                           yFract="0.81924898"
                           z3="6.3191"
                           zFract="0.24908991"/>
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                           x3="9.9527"
                           xFract="0.64092278"
                           y3="5.78325"
                           yFract="0.64471519"
                           z3="8.20992"
                           zFract="0.34871707"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2563"
                           xFract="0.64171978"
                           y3="8.03811"
                           yFract="0.89608639"
                           z3="8.37782"
                           zFract="0.34910606"/>
                     <atom elementType="Cu"
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                           x3="12.58572"
                           xFract="0.89556848"
                           y3="5.78098"
                           yFract="0.64446213"
                           z3="8.38314"
                           zFract="0.3492905"/>
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                           xFract="0.89445965"
                           y3="8.0331"
                           yFract="0.89552788"
                           z3="8.43814"
                           zFract="0.34442232"/>
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                           xFract="0.21717417"
                           y3="1.97994"
                           yFract="0.22072319"
                           z3="9.74091"
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                           xFract="0.75045965"
                           y3="1.57646"
                           yFract="0.17574335"
                           z3="10.09465"
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                           xFract="0.72026631"
                           y3="6.45003"
                           yFract="0.71904765"
                           z3="10.38668"
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                           xFract="0.21281512"
                           y3="6.57472"
                           yFract="0.73294806"
                           z3="8.93501"
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                           yFract="0.47567401"
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 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="H2Br3Cu64">
                     <atomArray count="2 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.25">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06567"
                           xFract="0.06828444"
                           y3="0.62538"
                           yFract="0.0697172"
                           z3="5.40605"
                           zFract="0.25077359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36142"
                           xFract="0.06937439"
                           y3="2.8613"
                           yFract="0.31897697"
                           z3="5.51422"
                           zFract="0.24840062"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65372"
                           xFract="0.31784014"
                           y3="0.63649"
                           yFract="0.07095574"
                           z3="5.51095"
                           zFract="0.24823317"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94462"
                           xFract="0.31852623"
                           y3="2.87124"
                           yFract="0.32008508"
                           z3="5.69377"
                           zFract="0.24939588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21853"
                           xFract="0.14317843"
                           y3="1.28351"
                           yFract="0.14308536"
                           z3="7.57071"
                           zFract="0.34841068"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52417"
                           xFract="0.14189806"
                           y3="3.57933"
                           yFract="0.39902277"
                           z3="7.74001"
                           zFract="0.34879139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83165"
                           xFract="0.39520081"
                           y3="1.29384"
                           yFract="0.14423694"
                           z3="7.73617"
                           zFract="0.34865461"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10959"
                           xFract="0.39284714"
                           y3="3.56077"
                           yFract="0.3969537"
                           z3="7.83527"
                           zFract="0.3458536"/>
                     <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"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63222"
                           xFract="0.06772547"
                           y3="5.10311"
                           yFract="0.56889336"
                           z3="5.7400"
                           zFract="0.25163508"/>
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                           id="a26"
                           x3="4.92429"
                           xFract="0.06731352"
                           y3="7.35967"
                           yFract="0.82045408"
                           z3="5.80298"
                           zFract="0.24710757"/>
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                           id="a27"
                           x3="6.22171"
                           xFract="0.31785294"
                           y3="5.10643"
                           yFract="0.56926348"
                           z3="5.79556"
                           zFract="0.24677716"/>
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                           id="a28"
                           x3="7.51951"
                           xFract="0.32001344"
                           y3="7.32664"
                           yFract="0.8167719"
                           z3="5.98355"
                           zFract="0.248188"/>
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                           id="a29"
                           x3="4.79705"
                           xFract="0.14066289"
                           y3="5.81731"
                           yFract="0.64851219"
                           z3="7.88136"
                           zFract="0.3480454"/>
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                           x3="6.10147"
                           xFract="0.14411969"
                           y3="8.0257"
                           yFract="0.89470293"
                           z3="8.03311"
                           zFract="0.34774818"/>
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                           x3="7.35726"
                           xFract="0.38923503"
                           y3="5.79767"
                           yFract="0.64632273"
                           z3="8.14575"
                           zFract="0.35315657"/>
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                           id="a32"
                           x3="8.67169"
                           xFract="0.39271152"
                           y3="8.02313"
                           yFract="0.89441643"
                           z3="8.10829"
                           zFract="0.34388078"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.23055"
                           xFract="0.56795553"
                           y3="0.61799"
                           yFract="0.06889336"
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                           yFract="0.31770164"
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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"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 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="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.0657"
                           xFract="0.06823903"
                           y3="0.62625"
                           yFract="0.06981419"
                           z3="5.4040"
                           zFract="0.25067539"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35828"
                           xFract="0.06915027"
                           y3="2.85987"
                           yFract="0.31881756"
                           z3="5.51304"
                           zFract="0.24835643"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65291"
                           xFract="0.31789567"
                           y3="0.63408"
                           yFract="0.07068707"
                           z3="5.51007"
                           zFract="0.24819804"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94337"
                           xFract="0.31848314"
                           y3="2.86984"
                           yFract="0.31992901"
                           z3="5.69632"
                           zFract="0.24952205"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21987"
                           xFract="0.1432913"
                           y3="1.28381"
                           yFract="0.1431188"
                           z3="7.57262"
                           zFract="0.34849637"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5210"
                           xFract="0.14178933"
                           y3="3.57577"
                           yFract="0.3986259"
                           z3="7.73493"
                           zFract="0.34856696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8282"
                           xFract="0.39492063"
                           y3="1.29288"
                           yFract="0.14412992"
                           z3="7.73452"
                           zFract="0.34858837"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10989"
                           xFract="0.39296221"
                           y3="3.55922"
                           yFract="0.39678091"
                           z3="7.84201"
                           zFract="0.34617311"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62948"
                           xFract="0.06734899"
                           y3="5.10512"
                           yFract="0.56911744"
                           z3="5.73748"
                           zFract="0.25152081"/>
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                           id="a26"
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                           xFract="0.06762733"
                           y3="7.35757"
                           yFract="0.82021997"
                           z3="5.80491"
                           zFract="0.24719619"/>
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                           x3="6.22025"
                           xFract="0.31778734"
                           y3="5.10507"
                           yFract="0.56911186"
                           z3="5.79733"
                           zFract="0.2468671"/>
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                           x3="7.51833"
                           xFract="0.31995102"
                           y3="7.32571"
                           yFract="0.81666823"
                           z3="5.9858"
                           zFract="0.24829904"/>
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                           x3="4.80121"
                           xFract="0.14097117"
                           y3="5.8190"
                           yFract="0.64870059"
                           z3="7.88611"
                           zFract="0.34825454"/>
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                           xFract="0.14419949"
                           y3="8.02059"
                           yFract="0.89413327"
                           z3="8.03803"
                           zFract="0.34799478"/>
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                           xFract="0.38944078"
                           y3="5.7991"
                           yFract="0.64648215"
                           z3="8.15107"
                           zFract="0.3533965"/>
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                           xFract="0.39278698"
                           y3="8.02151"
                           yFract="0.89423583"
                           z3="8.10914"
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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"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23137"
                           xFract="0.56796594"
                           y3="0.61923"
                           yFract="0.0690316"
                           z3="5.74563"
                           zFract="0.25188923"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52737"
                           xFract="0.56932549"
                           y3="2.85073"
                           yFract="0.31779863"
                           z3="5.82978"
                           zFract="0.24839039"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82748"
                           xFract="0.81832351"
                           y3="0.62993"
                           yFract="0.07022443"
                           z3="5.83073"
                           zFract="0.24839268"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08291"
                           xFract="0.81516443"
                           y3="2.87218"
                           yFract="0.32018987"
                           z3="6.00763"
                           zFract="0.24936608"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39668"
                           xFract="0.64395899"
                           y3="1.27924"
                           yFract="0.14260934"
                           z3="7.89304"
                           zFract="0.34867392"/>
                     <atom elementType="Cu"
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                           x3="8.67532"
                           xFract="0.64096107"
                           y3="3.55899"
                           yFract="0.39675527"
                           z3="8.11288"
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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"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0657"
                           xFract="0.06823181"
                           y3="0.62638"
                           yFract="0.06982868"
                           z3="5.40369"
                           zFract="0.25066056"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35781"
                           xFract="0.06911705"
                           y3="2.85965"
                           yFract="0.31879303"
                           z3="5.51287"
                           zFract="0.24835014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65278"
                           xFract="0.31790309"
                           y3="0.63372"
                           yFract="0.07064694"
                           z3="5.50994"
                           zFract="0.24819289"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94318"
                           xFract="0.31847699"
                           y3="2.86962"
                           yFract="0.31990448"
                           z3="5.69671"
                           zFract="0.24954136"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22007"
                           xFract="0.14330841"
                           y3="1.28385"
                           yFract="0.14312326"
                           z3="7.57291"
                           zFract="0.34850939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52052"
                           xFract="0.14177236"
                           y3="3.57524"
                           yFract="0.39856682"
                           z3="7.73417"
                           zFract="0.3485334"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82768"
                           xFract="0.39487814"
                           y3="1.29274"
                           yFract="0.14411432"
                           z3="7.73427"
                           zFract="0.34857832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10994"
                           xFract="0.39298037"
                           y3="3.55898"
                           yFract="0.39675416"
                           z3="7.84303"
                           zFract="0.34622146"/>
                     <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="3.62907"
                           xFract="0.0672927"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.7371"
                           zFract="0.25150358"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92664"
                           xFract="0.06767451"
                           y3="7.35726"
                           yFract="0.82018541"
                           z3="5.8052"
                           zFract="0.24720949"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22003"
                           xFract="0.31777718"
                           y3="5.10487"
                           yFract="0.56908957"
                           z3="5.7976"
                           zFract="0.2468808"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51815"
                           xFract="0.3199414"
                           y3="7.32557"
                           yFract="0.81665262"
                           z3="5.98614"
                           zFract="0.24831583"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80184"
                           xFract="0.14101763"
                           y3="5.81926"
                           yFract="0.64872958"
                           z3="7.88683"
                           zFract="0.34828623"/>
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                           id="a30"
                           x3="6.09904"
                           xFract="0.14421132"
                           y3="8.01982"
                           yFract="0.89404743"
                           z3="8.03877"
                           zFract="0.34803188"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36065"
                           xFract="0.38947165"
                           y3="5.79931"
                           yFract="0.64650556"
                           z3="8.15188"
                           zFract="0.35343307"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67152"
                           xFract="0.39279837"
                           y3="8.02127"
                           yFract="0.89420907"
                           z3="8.10927"
                           zFract="0.34393058"/>
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                           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"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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="6.23149"
                           xFract="0.56796698"
                           y3="0.61942"
                           yFract="0.06905278"
                           z3="5.74521"
                           zFract="0.25186876"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52714"
                           xFract="0.56929604"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="5.82973"
                           zFract="0.24838848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82802"
                           xFract="0.81837793"
                           y3="0.62989"
                           yFract="0.07021997"
                           z3="5.83065"
                           zFract="0.24838742"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08319"
                           xFract="0.81518205"
                           y3="2.87235"
                           yFract="0.32020882"
                           z3="6.00708"
                           zFract="0.24933905"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39651"
                           xFract="0.643947"
                           y3="1.27916"
                           yFract="0.14260042"
                           z3="7.8925"
                           zFract="0.34864909"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67554"
                           xFract="0.64101233"
                           y3="3.55845"
                           yFract="0.39669507"
                           z3="8.11221"
                           zFract="0.351511"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0229"
                           xFract="0.89676345"
                           y3="1.29829"
                           yFract="0.14473303"
                           z3="8.04173"
                           zFract="0.34807479"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27221"
                           xFract="0.89219314"
                           y3="3.5553"
                           yFract="0.39634391"
                           z3="8.10667"
                           zFract="0.34376233"/>
                     <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"
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                  <formula concise="H2Br3Cu64">
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                           yFract="0.49343384"
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06572"
                           xFract="0.06827984"
                           y3="0.62555"
                           yFract="0.06973615"
                           z3="5.40453"
                           zFract="0.25070149"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35641"
                           xFract="0.06901393"
                           y3="2.85907"
                           yFract="0.31872837"
                           z3="5.51185"
                           zFract="0.24830706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65213"
                           xFract="0.31790523"
                           y3="0.63255"
                           yFract="0.07051651"
                           z3="5.50969"
                           zFract="0.24818493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94245"
                           xFract="0.31843086"
                           y3="2.86918"
                           yFract="0.31985543"
                           z3="5.69811"
                           zFract="0.24961021"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21888"
                           xFract="0.14323392"
                           y3="1.28312"
                           yFract="0.14304188"
                           z3="7.57298"
                           zFract="0.34851735"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52006"
                           xFract="0.14174789"
                           y3="3.57488"
                           yFract="0.39852668"
                           z3="7.73156"
                           zFract="0.34841227"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8271"
                           xFract="0.39485761"
                           y3="1.2921"
                           yFract="0.14404297"
                           z3="7.73327"
                           zFract="0.34853391"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11002"
                           xFract="0.39303197"
                           y3="3.55819"
                           yFract="0.39666609"
                           z3="7.84775"
                           zFract="0.34644509"/>
                     <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="3.62852"
                           xFract="0.06718511"
                           y3="5.1064"
                           yFract="0.56926013"
                           z3="5.7366"
                           zFract="0.25147995"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92747"
                           xFract="0.06782138"
                           y3="7.35606"
                           yFract="0.82005164"
                           z3="5.80697"
                           zFract="0.24729255"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21932"
                           xFract="0.31775352"
                           y3="5.10406"
                           yFract="0.56899927"
                           z3="5.79941"
                           zFract="0.24696954"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51743"
                           xFract="0.31991456"
                           y3="7.3248"
                           yFract="0.81656678"
                           z3="5.98763"
                           zFract="0.24838944"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80144"
                           xFract="0.14104283"
                           y3="5.81811"
                           yFract="0.64860138"
                           z3="7.88815"
                           zFract="0.34835154"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09875"
                           xFract="0.14422493"
                           y3="8.01907"
                           yFract="0.89396382"
                           z3="8.03998"
                           zFract="0.34809102"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36348"
                           xFract="0.38985072"
                           y3="5.79741"
                           yFract="0.64629374"
                           z3="8.15451"
                           zFract="0.35355208"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67167"
                           xFract="0.39283508"
                           y3="8.02087"
                           yFract="0.89416448"
                           z3="8.10956"
                           zFract="0.34394449"/>
                     <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="6.23163"
                           xFract="0.56797219"
                           y3="0.61957"
                           yFract="0.0690695"
                           z3="5.74382"
                           zFract="0.25180257"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52608"
                           xFract="0.56917358"
                           y3="2.85122"
                           yFract="0.31785326"
                           z3="5.83015"
                           zFract="0.24841074"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82923"
                           xFract="0.81850045"
                           y3="0.62979"
                           yFract="0.07020882"
                           z3="5.8305"
                           zFract="0.24837702"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08405"
                           xFract="0.81521632"
                           y3="2.87323"
                           yFract="0.32030693"
                           z3="6.00536"
                           zFract="0.24925401"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39533"
                           xFract="0.64386181"
                           y3="1.27864"
                           yFract="0.14254245"
                           z3="7.89037"
                           zFract="0.34855293"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67583"
                           xFract="0.64111588"
                           y3="3.55709"
                           yFract="0.39654346"
                           z3="8.10942"
                           zFract="0.35138089"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02256"
                           xFract="0.89668283"
                           y3="1.29915"
                           yFract="0.1448289"
                           z3="8.04075"
                           zFract="0.34802813"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27153"
                           xFract="0.89213296"
                           y3="3.5552"
                           yFract="0.39633276"
                           z3="8.1071"
                           zFract="0.34378473"/>
                     <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="8.80903"
                           xFract="0.5676074"
                           y3="5.11269"
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                  <formula concise="H2Br3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
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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"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06577"
                           xFract="0.06841961"
                           y3="0.62312"
                           yFract="0.06946525"
                           z3="5.40703"
                           zFract="0.25082328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35227"
                           xFract="0.06870981"
                           y3="2.85734"
                           yFract="0.31853551"
                           z3="5.50884"
                           zFract="0.24817997"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65019"
                           xFract="0.31790873"
                           y3="0.62911"
                           yFract="0.07013302"
                           z3="5.50894"
                           zFract="0.24816091"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94027"
                           xFract="0.31829232"
                           y3="2.86788"
                           yFract="0.31971051"
                           z3="5.70225"
                           zFract="0.24981387"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21536"
                           xFract="0.14301416"
                           y3="1.28095"
                           yFract="0.14279997"
                           z3="7.57316"
                           zFract="0.34853962"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51867"
                           xFract="0.14167239"
                           y3="3.57382"
                           yFract="0.39840852"
                           z3="7.72384"
                           zFract="0.34805405"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82541"
                           xFract="0.3947992"
                           y3="1.29021"
                           yFract="0.14383227"
                           z3="7.7303"
                           zFract="0.34840191"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11027"
                           xFract="0.39318664"
                           y3="3.55584"
                           yFract="0.39640411"
                           z3="7.86171"
                           zFract="0.3471065"/>
                     <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="3.62688"
                           xFract="0.0668661"
                           y3="5.10929"
                           yFract="0.56958231"
                           z3="5.73513"
                           zFract="0.25141055"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92993"
                           xFract="0.06825631"
                           y3="7.35251"
                           yFract="0.81965588"
                           z3="5.8122"
                           zFract="0.24753798"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21722"
                           xFract="0.31768436"
                           y3="5.10165"
                           yFract="0.5687306"
                           z3="5.80477"
                           zFract="0.24723235"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5153"
                           xFract="0.31983583"
                           y3="7.32251"
                           yFract="0.81631149"
                           z3="5.99202"
                           zFract="0.2486064"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80025"
                           xFract="0.1411166"
                           y3="5.81471"
                           yFract="0.64822234"
                           z3="7.89207"
                           zFract="0.34854548"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0979"
                           xFract="0.14426716"
                           y3="8.01683"
                           yFract="0.8937141"
                           z3="8.04356"
                           zFract="0.34826601"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37186"
                           xFract="0.39097396"
                           y3="5.79177"
                           yFract="0.645665"
                           z3="8.16231"
                           zFract="0.35390509"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67212"
                           xFract="0.39294411"
                           y3="8.01969"
                           yFract="0.89403294"
                           z3="8.11042"
                           zFract="0.34398571"/>
                     <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="6.23205"
                           xFract="0.5679878"
                           y3="0.62002"
                           yFract="0.06911967"
                           z3="5.7397"
                           zFract="0.25160635"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52295"
                           xFract="0.5688116"
                           y3="2.85229"
                           yFract="0.31797254"
                           z3="5.8314"
                           zFract="0.24847692"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83279"
                           xFract="0.81885957"
                           y3="0.62952"
                           yFract="0.07017872"
                           z3="5.83007"
                           zFract="0.24834692"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08658"
                           xFract="0.81531705"
                           y3="2.87582"
                           yFract="0.32059566"
                           z3="6.00029"
                           zFract="0.24900333"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39183"
                           xFract="0.64360956"
                           y3="1.27709"
                           yFract="0.14236966"
                           z3="7.88406"
                           zFract="0.3482681"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67667"
                           xFract="0.6414192"
                           y3="3.55309"
                           yFract="0.39609754"
                           z3="8.10117"
                           zFract="0.35099616"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02155"
                           xFract="0.89644415"
                           y3="1.30169"
                           yFract="0.14511206"
                           z3="8.03785"
                           zFract="0.34789007"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26953"
                           xFract="0.89195463"
                           y3="3.55493"
                           yFract="0.39630266"
                           z3="8.10835"
                           zFract="0.34384989"/>
                     <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="8.81049"
                           xFract="0.5675314"
                           y3="5.1166"
                           yFract="0.57039722"
                           z3="6.04298"
                           zFract="0.25095597"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11209"
                           xFract="0.56919016"
                           y3="7.35246"
                           yFract="0.81965031"
                           z3="6.15385"
                           zFract="0.24869353"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40084"
                           xFract="0.81758874"
                           y3="5.12268"
                           yFract="0.57107502"
                           z3="6.15172"
                           zFract="0.24859838"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68284"
                           xFract="0.81726347"
                           y3="7.36015"
                           yFract="0.82050759"
                           z3="6.3172"
                           zFract="0.24896464"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95784"
                           xFract="0.64148516"
                           y3="5.78207"
                           yFract="0.64458365"
                           z3="8.20766"
                           zFract="0.34859765"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25445"
                           xFract="0.64139879"
                           y3="8.04067"
                           yFract="0.89637178"
                           z3="8.36968"
                           zFract="0.34872333"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58606"
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                  <formula concise="H2Br3Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.34">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.31853997"
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                           y3="0.62931"
                           yFract="0.07015531"
                           z3="5.50911"
                           zFract="0.24817001"/>
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                           yFract="0.31974841"
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                           zFract="0.249807"/>
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                           z3="7.72981"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06569"
                           xFract="0.0686079"
                           y3="0.61959"
                           yFract="0.06907173"
                           z3="5.40907"
                           zFract="0.25092559"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3530"
                           xFract="0.06877593"
                           y3="2.85742"
                           yFract="0.31854443"
                           z3="5.50835"
                           zFract="0.24815463"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64913"
                           xFract="0.31778239"
                           y3="0.62954"
                           yFract="0.07018095"
                           z3="5.5093"
                           zFract="0.24818023"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9404"
                           xFract="0.31826435"
                           y3="2.86861"
                           yFract="0.31979189"
                           z3="5.70196"
                           zFract="0.2497986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21222"
                           xFract="0.14279837"
                           y3="1.27937"
                           yFract="0.14262383"
                           z3="7.5721"
                           zFract="0.34850134"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52015"
                           xFract="0.14169939"
                           y3="3.57591"
                           yFract="0.39864151"
                           z3="7.72243"
                           zFract="0.34797981"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82581"
                           xFract="0.39488229"
                           y3="1.28941"
                           yFract="0.14374309"
                           z3="7.72924"
                           zFract="0.34835211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11028"
                           xFract="0.39320038"
                           y3="3.55561"
                           yFract="0.39637847"
                           z3="7.8657"
                           zFract="0.34729499"/>
                     <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="3.62872"
                           xFract="0.06710893"
                           y3="5.10812"
                           yFract="0.56945188"
                           z3="5.73493"
                           zFract="0.25139776"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92894"
                           xFract="0.06814506"
                           y3="7.35279"
                           yFract="0.8196871"
                           z3="5.81275"
                           zFract="0.2475663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21757"
                           xFract="0.31782426"
                           y3="5.09974"
                           yFract="0.56851768"
                           z3="5.80745"
                           zFract="0.24736089"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51541"
                           xFract="0.31993531"
                           y3="7.32091"
                           yFract="0.81613312"
                           z3="5.99274"
                           zFract="0.2486427"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79892"
                           xFract="0.14118073"
                           y3="5.81124"
                           yFract="0.64783551"
                           z3="7.89253"
                           zFract="0.3485768"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10019"
                           xFract="0.14448852"
                           y3="8.01683"
                           yFract="0.8937141"
                           z3="8.04372"
                           zFract="0.34826694"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3731"
                           xFract="0.39136204"
                           y3="5.78694"
                           yFract="0.64512655"
                           z3="8.16447"
                           zFract="0.35401142"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67191"
                           xFract="0.39292881"
                           y3="8.0196"
                           yFract="0.8940229"
                           z3="8.11139"
                           zFract="0.3440322"/>
                     <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="6.23136"
                           xFract="0.56790722"
                           y3="0.62027"
                           yFract="0.06914754"
                           z3="5.73735"
                           zFract="0.25149712"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52221"
                           xFract="0.56873119"
                           y3="2.85245"
                           yFract="0.31799038"
                           z3="5.83266"
                           zFract="0.2485382"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83206"
                           xFract="0.81872292"
                           y3="0.63071"
                           yFract="0.07031139"
                           z3="5.82938"
                           zFract="0.24831451"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08498"
                           xFract="0.81513518"
                           y3="2.87631"
                           yFract="0.32065028"
                           z3="6.00137"
                           zFract="0.24905805"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39089"
                           xFract="0.6435037"
                           y3="1.27736"
                           yFract="0.14239976"
                           z3="7.88312"
                           zFract="0.34822605"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67859"
                           xFract="0.64166811"
                           y3="3.55195"
                           yFract="0.39597045"
                           z3="8.09506"
                           zFract="0.35070444"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01876"
                           xFract="0.89611059"
                           y3="1.30284"
                           yFract="0.14524026"
                           z3="8.03994"
                           zFract="0.34799474"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26965"
                           xFract="0.89203953"
                           y3="3.55361"
                           yFract="0.39615551"
                           z3="8.10726"
                           zFract="0.34380036"/>
                     <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="8.8101"
                           xFract="0.56741929"
                           y3="5.11794"
                           yFract="0.57054661"
                           z3="6.04194"
                           zFract="0.25090582"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11166"
                           xFract="0.56919357"
                           y3="7.35165"
                           yFract="0.81956001"
                           z3="6.15401"
                           zFract="0.24870367"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40147"
                           xFract="0.81759578"
                           y3="5.12365"
                           yFract="0.57118316"
                           z3="6.15121"
                           zFract="0.24857089"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68408"
                           xFract="0.81740722"
                           y3="7.35972"
                           yFract="0.82045965"
                           z3="6.31625"
                           zFract="0.24891699"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9599"
                           xFract="0.64174149"
                           y3="5.78104"
                           yFract="0.64446882"
                           z3="8.20857"
                           zFract="0.34863633"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25386"
                           xFract="0.6414034"
                           y3="8.03956"
                           yFract="0.89624804"
                           z3="8.36884"
                           zFract="0.34868728"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58693"
                           xFract="0.89569544"
                           y3="5.7808"
                           yFract="0.64444207"
                           z3="8.37626"
                           zFract="0.34896292"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86972"
                           xFract="0.89454471"
                           y3="8.03451"
                           yFract="0.89568507"
                           z3="8.4429"
                           zFract="0.34463952"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.3883"
                           xFract="0.21653618"
                           y3="1.99874"
                           yFract="0.22281901"
                           z3="9.73133"
                           zFract="0.44571313"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.61976"
                           xFract="0.75389554"
                           y3="1.42856"
                           yFract="0.15925549"
                           z3="10.09046"
                           zFract="0.44850278"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.16236"
                           xFract="0.72006507"
                           y3="6.46375"
                           yFract="0.72057715"
                           z3="10.39167"
                           zFract="0.44695869"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99492"
                           xFract="0.21509264"
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                  <formula concise="H2Br3Cu64">
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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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                           zFract="0.2497818"/>
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                           yFract="0.39889011"
                           z3="7.72092"
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                           yFract="0.14364833"
                           z3="7.7281"
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                           z3="7.86996"
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                           y3="8.23857"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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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"/>
                     <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="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06546"
                           xFract="0.06921428"
                           y3="0.60827"
                           yFract="0.06780978"
                           z3="5.41562"
                           zFract="0.25125399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35534"
                           xFract="0.06898658"
                           y3="2.8577"
                           yFract="0.31857565"
                           z3="5.50678"
                           zFract="0.24807339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64571"
                           xFract="0.31737516"
                           y3="0.63092"
                           yFract="0.0703348"
                           z3="5.51046"
                           zFract="0.24824249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94079"
                           xFract="0.31816988"
                           y3="2.87099"
                           yFract="0.32005721"
                           z3="5.70101"
                           zFract="0.24974871"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20217"
                           xFract="0.14210955"
                           y3="1.27428"
                           yFract="0.1420564"
                           z3="7.56869"
                           zFract="0.34837806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52491"
                           xFract="0.14178857"
                           y3="3.58259"
                           yFract="0.39938619"
                           z3="7.7179"
                           zFract="0.34774133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82708"
                           xFract="0.39514722"
                           y3="1.28685"
                           yFract="0.1434577"
                           z3="7.72583"
                           zFract="0.34819194"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11031"
                           xFract="0.39324437"
                           y3="3.55487"
                           yFract="0.39629597"
                           z3="7.87847"
                           zFract="0.34789824"/>
                     <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="3.63461"
                           xFract="0.06788597"
                           y3="5.10438"
                           yFract="0.56903494"
                           z3="5.73429"
                           zFract="0.25135684"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92577"
                           xFract="0.06778922"
                           y3="7.35368"
                           yFract="0.81978632"
                           z3="5.81451"
                           zFract="0.24765694"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21869"
                           xFract="0.31827404"
                           y3="5.09359"
                           yFract="0.56783208"
                           z3="5.81606"
                           zFract="0.24777389"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51578"
                           xFract="0.32025706"
                           y3="7.31576"
                           yFract="0.815559"
                           z3="5.99507"
                           zFract="0.2487601"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79466"
                           xFract="0.141387"
                           y3="5.80011"
                           yFract="0.64659474"
                           z3="7.8940"
                           zFract="0.34867699"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10751"
                           xFract="0.14519666"
                           y3="8.01682"
                           yFract="0.89371299"
                           z3="8.04422"
                           zFract="0.34826941"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37706"
                           xFract="0.39260668"
                           y3="5.77142"
                           yFract="0.64339639"
                           z3="8.17142"
                           zFract="0.3543536"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67125"
                           xFract="0.39288111"
                           y3="8.01931"
                           yFract="0.89399057"
                           z3="8.1145"
                           zFract="0.34418122"/>
                     <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="6.22918"
                           xFract="0.56765206"
                           y3="0.62107"
                           yFract="0.06923672"
                           z3="5.7298"
                           zFract="0.25114609"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51985"
                           xFract="0.56847418"
                           y3="2.85297"
                           yFract="0.31804835"
                           z3="5.8367"
                           zFract="0.24873462"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82972"
                           xFract="0.8182846"
                           y3="0.63453"
                           yFract="0.07073724"
                           z3="5.82713"
                           zFract="0.24820879"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07983"
                           xFract="0.81454962"
                           y3="2.87789"
                           yFract="0.32082642"
                           z3="6.00483"
                           zFract="0.24923341"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38789"
                           xFract="0.64316484"
                           y3="1.27824"
                           yFract="0.14249786"
                           z3="7.88008"
                           zFract="0.3480899"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68473"
                           xFract="0.64246542"
                           y3="3.54828"
                           yFract="0.39556132"
                           z3="8.07546"
                           zFract="0.34976872"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00983"
                           xFract="0.89504358"
                           y3="1.30651"
                           yFract="0.14564939"
                           z3="8.04664"
                           zFract="0.34833028"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27006"
                           xFract="0.8923135"
                           y3="3.54939"
                           yFract="0.39568507"
                           z3="8.10378"
                           zFract="0.34364214"/>
                     <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="8.80885"
                           xFract="0.56705856"
                           y3="5.12226"
                           yFract="0.5710282"
                           z3="6.03859"
                           zFract="0.25074426"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1103"
                           xFract="0.56920538"
                           y3="7.34907"
                           yFract="0.81927239"
                           z3="6.15455"
                           zFract="0.24873736"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40348"
                           xFract="0.81761848"
                           y3="5.12674"
                           yFract="0.57152763"
                           z3="6.14959"
                           zFract="0.24848355"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68808"
                           xFract="0.81786884"
                           y3="7.35837"
                           yFract="0.82030916"
                           z3="6.31319"
                           zFract="0.24876343"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96654"
                           xFract="0.64256604"
                           y3="5.77775"
                           yFract="0.64410205"
                           z3="8.2115"
                           zFract="0.34876081"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25196"
                           xFract="0.64141798"
                           y3="8.03599"
                           yFract="0.89585006"
                           z3="8.36615"
                           zFract="0.34857189"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58972"
                           xFract="0.89572691"
                           y3="5.78509"
                           yFract="0.64492031"
                           z3="8.37831"
                           zFract="0.34904436"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86947"
                           xFract="0.89457608"
                           y3="8.03351"
                           yFract="0.89557359"
                           z3="8.45122"
                           zFract="0.34503419"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39258"
                           xFract="0.21621189"
                           y3="2.01203"
                           yFract="0.22430058"
                           z3="9.73227"
                           zFract="0.4457229"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.57575"
                           xFract="0.75676875"
                           y3="1.30021"
                           yFract="0.14494707"
                           z3="10.07831"
                           zFract="0.44827126"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.16836"
                           xFract="0.71993537"
                           y3="6.47653"
                           yFract="0.72200186"
                           z3="10.38782"
                           zFract="0.4467385"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.00532"
                           xFract="0.21672657"
                           y3="6.55083"
                           yFract="0.73028481"
                           z3="8.95189"
                           zFract="0.39380892"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.35422"
                           xFract="0.47590178"
                           y3="4.23169"
                           yFract="0.47174769"
                           z3="8.94565"
                           zFract="0.39349565"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 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.38">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06554"
                           xFract="0.06899767"
                           y3="0.61231"
                           yFract="0.06826016"
                           z3="5.41328"
                           zFract="0.25113668"/>
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                           xFract="0.0689119"
                           y3="2.8576"
                           yFract="0.3185645"
                           z3="5.50734"
                           zFract="0.24810235"/>
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                           x3="3.64693"
                           xFract="0.3175203"
                           y3="0.63043"
                           yFract="0.07028017"
                           z3="5.51005"
                           zFract="0.24822045"/>
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                           x3="4.94065"
                           xFract="0.31820355"
                           y3="2.87014"
                           yFract="0.31996245"
                           z3="5.70135"
                           zFract="0.24976656"/>
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                           y3="1.2761"
                           yFract="0.14225929"
                           z3="7.56991"
                           zFract="0.34842218"/>
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                           xFract="0.14175695"
                           y3="3.5802"
                           yFract="0.39911976"
                           z3="7.71952"
                           zFract="0.34782661"/>
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                           x3="4.82663"
                           xFract="0.39505319"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.72705"
                           zFract="0.34824924"/>
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                           xFract="0.39322841"
                           y3="3.55514"
                           yFract="0.39632607"
                           z3="7.87391"
                           zFract="0.34768281"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           xFract="0.06760856"
                           y3="5.10572"
                           yFract="0.56918433"
                           z3="5.73452"
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                           y3="7.35336"
                           yFract="0.81975064"
                           z3="5.81388"
                           zFract="0.24762451"/>
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                           xFract="0.31811376"
                           y3="5.09578"
                           yFract="0.56807622"
                           z3="5.81298"
                           zFract="0.24762616"/>
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                           xFract="0.32014232"
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                           yFract="0.81576413"
                           z3="5.99424"
                           zFract="0.24871826"/>
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                           y3="5.80408"
                           yFract="0.64703731"
                           z3="7.89347"
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                           xFract="0.14494436"
                           y3="8.01682"
                           yFract="0.89371299"
                           z3="8.04404"
                           zFract="0.34826846"/>
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                           y3="5.77696"
                           yFract="0.64401398"
                           z3="8.16894"
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                           xFract="0.39289779"
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                           yFract="0.41843362"
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                     <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="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0649"
                           xFract="0.06897745"
                           y3="0.61156"
                           yFract="0.06817655"
                           z3="5.41338"
                           zFract="0.2511445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35511"
                           xFract="0.0689649"
                           y3="2.85769"
                           yFract="0.31857453"
                           z3="5.50752"
                           zFract="0.24810896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64683"
                           xFract="0.31748509"
                           y3="0.63089"
                           yFract="0.07033145"
                           z3="5.5104"
                           zFract="0.24823648"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94138"
                           xFract="0.31826412"
                           y3="2.87032"
                           yFract="0.31998252"
                           z3="5.7008"
                           zFract="0.24973822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20557"
                           xFract="0.14231326"
                           y3="1.27653"
                           yFract="0.14230723"
                           z3="7.57004"
                           zFract="0.34842814"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52369"
                           xFract="0.14179836"
                           y3="3.58029"
                           yFract="0.39912979"
                           z3="7.72048"
                           zFract="0.34787034"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82623"
                           xFract="0.39500897"
                           y3="1.28786"
                           yFract="0.14357029"
                           z3="7.72701"
                           zFract="0.34824834"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11104"
                           xFract="0.39332049"
                           y3="3.55477"
                           yFract="0.39628483"
                           z3="7.87482"
                           zFract="0.3477242"/>
                     <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="3.63323"
                           xFract="0.06770759"
                           y3="5.10519"
                           yFract="0.56912524"
                           z3="5.73417"
                           zFract="0.25135381"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92603"
                           xFract="0.06780657"
                           y3="7.35382"
                           yFract="0.81980192"
                           z3="5.81396"
                           zFract="0.24763002"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21891"
                           xFract="0.31818313"
                           y3="5.09561"
                           yFract="0.56805726"
                           z3="5.81329"
                           zFract="0.24763927"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51588"
                           xFract="0.32020398"
                           y3="7.31689"
                           yFract="0.81568498"
                           z3="5.99407"
                           zFract="0.24871077"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79769"
                           xFract="0.14142945"
                           y3="5.80462"
                           yFract="0.64709751"
                           z3="7.89422"
                           zFract="0.34867109"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10573"
                           xFract="0.1451873"
                           y3="8.01389"
                           yFract="0.89338635"
                           z3="8.0449"
                           zFract="0.3483115"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37442"
                           xFract="0.39211159"
                           y3="5.77574"
                           yFract="0.64387798"
                           z3="8.16967"
                           zFract="0.35427149"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6714"
                           xFract="0.3929095"
                           y3="8.01906"
                           yFract="0.8939627"
                           z3="8.11372"
                           zFract="0.34414443"/>
                     <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="6.22947"
                           xFract="0.56771452"
                           y3="0.62045"
                           yFract="0.0691676"
                           z3="5.73222"
                           zFract="0.25126039"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52031"
                           xFract="0.56854253"
                           y3="2.85254"
                           yFract="0.31800041"
                           z3="5.8354"
                           zFract="0.24867272"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82952"
                           xFract="0.81832801"
                           y3="0.6334"
                           yFract="0.07061127"
                           z3="5.82803"
                           zFract="0.24825369"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0813"
                           xFract="0.81476335"
                           y3="2.8766"
                           yFract="0.32068261"
                           z3="6.00437"
                           zFract="0.24920964"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38789"
                           xFract="0.64316318"
                           y3="1.27827"
                           yFract="0.1425012"
                           z3="7.88045"
                           zFract="0.34810729"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68352"
                           xFract="0.6422535"
                           y3="3.54999"
                           yFract="0.39575195"
                           z3="8.07948"
                           zFract="0.3499589"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01189"
                           xFract="0.89529991"
                           y3="1.30548"
                           yFract="0.14553457"
                           z3="8.04565"
                           zFract="0.34827938"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27078"
                           xFract="0.89233201"
                           y3="3.55031"
                           yFract="0.39578763"
                           z3="8.10435"
                           zFract="0.3436654"/>
                     <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="8.80922"
                           xFract="0.56716152"
                           y3="5.12105"
                           yFract="0.57089331"
                           z3="6.03944"
                           zFract="0.25078529"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11039"
                           xFract="0.56918521"
                           y3="7.34959"
                           yFract="0.81933036"
                           z3="6.15426"
                           zFract="0.24872256"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40318"
                           xFract="0.81765501"
                           y3="5.12556"
                           yFract="0.57139608"
                           z3="6.15004"
                           zFract="0.2485076"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6868"
                           xFract="0.81775566"
                           y3="7.35818"
                           yFract="0.82028797"
                           z3="6.31464"
                           zFract="0.2488358"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96458"
                           xFract="0.64236047"
                           y3="5.77804"
                           yFract="0.64413438"
                           z3="8.21098"
                           zFract="0.34874147"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2524"
                           xFract="0.64142219"
                           y3="8.03668"
                           yFract="0.89592698"
                           z3="8.36651"
                           zFract="0.34858644"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58896"
                           xFract="0.89570453"
                           y3="5.78417"
                           yFract="0.64481775"
                           z3="8.37808"
                           zFract="0.34903724"/>
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                           id="a64"
                           x3="13.87004"
                           xFract="0.89461618"
                           y3="8.03378"
                           yFract="0.89560369"
                           z3="8.44936"
                           zFract="0.3449444"/>
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                           x3="3.39158"
                           xFract="0.21628904"
                           y3="2.0089"
                           yFract="0.22395164"
                           z3="9.73186"
                           zFract="0.44571168"/>
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                           x3="8.58491"
                           xFract="0.75635033"
                           y3="1.32369"
                           yFract="0.14756461"
                           z3="10.08115"
                           zFract="0.44833952"/>
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                           x3="11.16714"
                           xFract="0.71997515"
                           y3="6.47369"
                           yFract="0.72168526"
                           z3="10.38782"
                           zFract="0.44674677"/>
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                           id="a68"
                           x3="6.0025"
                           xFract="0.21630071"
                           y3="6.55359"
                           yFract="0.73059249"
                           z3="8.9478"
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                           xFract="0.47511409"
                           y3="4.23456"
                           yFract="0.47206764"
                           z3="8.94234"
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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"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 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.40">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.06323"
                           xFract="0.06892431"
                           y3="0.60961"
                           yFract="0.06795916"
                           z3="5.41363"
                           zFract="0.25116436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35667"
                           xFract="0.06910292"
                           y3="2.85792"
                           yFract="0.31860017"
                           z3="5.50798"
                           zFract="0.24812576"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64658"
                           xFract="0.3173954"
                           y3="0.63207"
                           yFract="0.070463"
                           z3="5.51132"
                           zFract="0.2482786"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94326"
                           xFract="0.31842086"
                           y3="2.87077"
                           yFract="0.32003269"
                           z3="5.69937"
                           zFract="0.24966462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20507"
                           xFract="0.1422044"
                           y3="1.27762"
                           yFract="0.14242874"
                           z3="7.57038"
                           zFract="0.34844379"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52494"
                           xFract="0.14190697"
                           y3="3.58051"
                           yFract="0.39915431"
                           z3="7.72298"
                           zFract="0.34798424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8252"
                           xFract="0.39489607"
                           y3="1.2881"
                           yFract="0.14359705"
                           z3="7.7269"
                           zFract="0.34824573"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11295"
                           xFract="0.39355676"
                           y3="3.55384"
                           yFract="0.39618115"
                           z3="7.87716"
                           zFract="0.34783057"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63511"
                           xFract="0.0679654"
                           y3="5.10382"
                           yFract="0.56897251"
                           z3="5.73328"
                           zFract="0.25130871"/>
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                           id="a26"
                           x3="4.92377"
                           xFract="0.06752314"
                           y3="7.35499"
                           yFract="0.81993235"
                           z3="5.81417"
                           zFract="0.24764449"/>
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                           x3="6.2205"
                           xFract="0.31836126"
                           y3="5.09517"
                           yFract="0.56800821"
                           z3="5.81407"
                           zFract="0.2476722"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51648"
                           xFract="0.3203636"
                           y3="7.31506"
                           yFract="0.81548097"
                           z3="5.99366"
                           zFract="0.24869276"/>
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                           x3="4.80157"
                           xFract="0.14172843"
                           y3="5.80599"
                           yFract="0.64725024"
                           z3="7.89617"
                           zFract="0.34874955"/>
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                           x3="6.10787"
                           xFract="0.14581453"
                           y3="8.00632"
                           yFract="0.89254245"
                           z3="8.04713"
                           zFract="0.34842311"/>
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                           xFract="0.39198257"
                           y3="5.77258"
                           yFract="0.6435257"
                           z3="8.17155"
                           zFract="0.3543745"/>
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                           x3="8.67118"
                           xFract="0.39293876"
                           y3="8.01815"
                           yFract="0.89386126"
                           z3="8.11457"
                           zFract="0.34418666"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="0.61957"
                           yFract="0.0690695"
                           z3="5.7315"
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                           z3="5.83575"
                           zFract="0.24869316"/>
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                           z3="5.8283"
                           zFract="0.24827317"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 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.42">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05854"
                           xFract="0.06866587"
                           y3="0.6061"
                           yFract="0.06756787"
                           z3="5.41489"
                           zFract="0.25124316"/>
                     <atom elementType="Cu"
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                           x3="2.36083"
                           xFract="0.06949505"
                           y3="2.8581"
                           yFract="0.31862024"
                           z3="5.50907"
                           zFract="0.24816485"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64604"
                           xFract="0.31721215"
                           y3="0.63443"
                           yFract="0.07072609"
                           z3="5.51374"
                           zFract="0.24839032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94823"
                           xFract="0.31886297"
                           y3="2.87146"
                           yFract="0.32010961"
                           z3="5.69693"
                           zFract="0.24953408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20419"
                           xFract="0.14198217"
                           y3="1.28009"
                           yFract="0.1427041"
                           z3="7.57167"
                           zFract="0.34850303"/>
                     <atom elementType="Cu"
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                           x3="3.52848"
                           xFract="0.14219807"
                           y3="3.58143"
                           yFract="0.39925688"
                           z3="7.7299"
                           zFract="0.34829876"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82156"
                           xFract="0.39449313"
                           y3="1.28902"
                           yFract="0.14369961"
                           z3="7.72686"
                           zFract="0.34825281"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11913"
                           xFract="0.39430575"
                           y3="3.55111"
                           yFract="0.39587681"
                           z3="7.8820"
                           zFract="0.3480455"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63932"
                           xFract="0.06853729"
                           y3="5.10085"
                           yFract="0.56864142"
                           z3="5.73288"
                           zFract="0.25128266"/>
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                           id="a26"
                           x3="4.9183"
                           xFract="0.06684279"
                           y3="7.35772"
                           yFract="0.82023669"
                           z3="5.81523"
                           zFract="0.2477057"/>
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                           id="a27"
                           x3="6.2243"
                           xFract="0.31871692"
                           y3="5.09538"
                           yFract="0.56803162"
                           z3="5.81472"
                           zFract="0.24769153"/>
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                           id="a28"
                           x3="7.51755"
                           xFract="0.32065139"
                           y3="7.31174"
                           yFract="0.81511086"
                           z3="5.99251"
                           zFract="0.248641"/>
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                           x3="4.81061"
                           xFract="0.14239681"
                           y3="5.80969"
                           yFract="0.64766272"
                           z3="7.89992"
                           zFract="0.3488941"/>
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                           x3="6.11326"
                           xFract="0.14726515"
                           y3="7.98958"
                           yFract="0.89067628"
                           z3="8.05178"
                           zFract="0.34865476"/>
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                           id="a31"
                           x3="7.36579"
                           xFract="0.39194152"
                           y3="5.76378"
                           yFract="0.64254468"
                           z3="8.17643"
                           zFract="0.3546351"/>
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                           xFract="0.39304581"
                           y3="8.01523"
                           yFract="0.89353574"
                           z3="8.1160"
                           zFract="0.34426061"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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="6.22462"
                           xFract="0.5674806"
                           y3="0.61622"
                           yFract="0.06869604"
                           z3="5.73044"
                           zFract="0.25119753"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51694"
                           xFract="0.56836337"
                           y3="2.8499"
                           yFract="0.3177061"
                           z3="5.83513"
                           zFract="0.24867412"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81988"
                           xFract="0.81736063"
                           y3="0.63404"
                           yFract="0.07068261"
                           z3="5.82964"
                           zFract="0.24835635"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07966"
                           xFract="0.81505684"
                           y3="2.86846"
                           yFract="0.31977517"
                           z3="6.01036"
                           zFract="0.24951039"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37742"
                           xFract="0.64193619"
                           y3="1.28214"
                           yFract="0.14293263"
                           z3="7.87306"
                           zFract="0.34778261"/>
                     <atom elementType="Cu"
                           id="a46"
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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"/>
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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"/>
                     <bond atomRefs2="a58 a60" 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"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04635"
                           xFract="0.06729816"
                           y3="0.60951"
                           yFract="0.06794801"
                           z3="5.42173"
                           zFract="0.25159514"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37013"
                           xFract="0.07053675"
                           y3="2.85553"
                           yFract="0.31833373"
                           z3="5.51063"
                           zFract="0.24821586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64583"
                           xFract="0.31718963"
                           y3="0.63447"
                           yFract="0.07073055"
                           z3="5.51894"
                           zFract="0.24863604"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95911"
                           xFract="0.32002463"
                           y3="2.86948"
                           yFract="0.31988888"
                           z3="5.70053"
                           zFract="0.24967574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20521"
                           xFract="0.14194694"
                           y3="1.2825"
                           yFract="0.14297276"
                           z3="7.57726"
                           zFract="0.34875963"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53785"
                           xFract="0.14286226"
                           y3="3.58578"
                           yFract="0.39974181"
                           z3="7.74729"
                           zFract="0.34908439"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80731"
                           xFract="0.39289298"
                           y3="1.29303"
                           yFract="0.14414664"
                           z3="7.72832"
                           zFract="0.34835607"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1404"
                           xFract="0.39678717"
                           y3="3.54345"
                           yFract="0.39502288"
                           z3="7.8833"
                           zFract="0.34805822"/>
                     <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="3.64332"
                           xFract="0.06903778"
                           y3="5.0988"
                           yFract="0.56841289"
                           z3="5.74537"
                           zFract="0.25186344"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90974"
                           xFract="0.06582875"
                           y3="7.36108"
                           yFract="0.82061127"
                           z3="5.82096"
                           zFract="0.24799495"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22987"
                           xFract="0.31870503"
                           y3="5.10529"
                           yFract="0.56913639"
                           z3="5.80645"
                           zFract="0.24726898"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51644"
                           xFract="0.32036917"
                           y3="7.31489"
                           yFract="0.81546202"
                           z3="5.98965"
                           zFract="0.24850409"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82195"
                           xFract="0.14302097"
                           y3="5.81819"
                           yFract="0.64861029"
                           z3="7.89869"
                           zFract="0.34878918"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12311"
                           xFract="0.14902138"
                           y3="7.9751"
                           yFract="0.88906205"
                           z3="8.05346"
                           zFract="0.34872974"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37342"
                           xFract="0.39391853"
                           y3="5.74146"
                           yFract="0.64005645"
                           z3="8.1863"
                           zFract="0.35511573"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66932"
                           xFract="0.39347476"
                           y3="8.00526"
                           yFract="0.89242428"
                           z3="8.11359"
                           zFract="0.34416735"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21485"
                           xFract="0.56734139"
                           y3="0.60172"
                           yFract="0.06707959"
                           z3="5.73377"
                           zFract="0.25140694"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51353"
                           xFract="0.56841635"
                           y3="2.84301"
                           yFract="0.31693801"
                           z3="5.8232"
                           zFract="0.24813297"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80548"
                           xFract="0.81652952"
                           y3="0.62394"
                           yFract="0.06955667"
                           z3="5.83701"
                           zFract="0.24876226"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09023"
                           xFract="0.81733359"
                           y3="2.84586"
                           yFract="0.31725573"
                           z3="6.0097"
                           zFract="0.24948651"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35765"
                           xFract="0.63941485"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.85608"
                           zFract="0.3470207"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69605"
                           xFract="0.6422086"
                           y3="3.57261"
                           yFract="0.39827362"
                           z3="8.02354"
                           zFract="0.34724742"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00139"
                           xFract="0.89444097"
                           y3="1.30267"
                           yFract="0.14522131"
                           z3="8.07752"
                           zFract="0.34981703"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29261"
                           xFract="0.89491754"
                           y3="3.54175"
                           yFract="0.39483336"
                           z3="8.09963"
                           zFract="0.34339416"/>
                     <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"
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                  <formula concise="H2Br3Cu64">
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <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="1.04935"
                           xFract="0.0676348"
                           y3="0.60867"
                           yFract="0.06785437"
                           z3="5.42005"
                           zFract="0.25150868"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36784"
                           xFract="0.07027985"
                           y3="2.85617"
                           yFract="0.31840508"
                           z3="5.51024"
                           zFract="0.24820301"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64588"
                           xFract="0.31719501"
                           y3="0.63446"
                           yFract="0.07072943"
                           z3="5.51766"
                           zFract="0.24857556"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95643"
                           xFract="0.31973836"
                           y3="2.86997"
                           yFract="0.3199435"
                           z3="5.69965"
                           zFract="0.24964116"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20496"
                           xFract="0.14195554"
                           y3="1.28191"
                           yFract="0.14290699"
                           z3="7.57589"
                           zFract="0.34869674"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53554"
                           xFract="0.14269838"
                           y3="3.58471"
                           yFract="0.39962253"
                           z3="7.74301"
                           zFract="0.34889105"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81082"
                           xFract="0.39328725"
                           y3="1.29204"
                           yFract="0.14403628"
                           z3="7.72796"
                           zFract="0.34833062"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13516"
                           xFract="0.39617569"
                           y3="3.54534"
                           yFract="0.39523357"
                           z3="7.88298"
                           zFract="0.34805509"/>
                     <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="3.64233"
                           xFract="0.06891376"
                           y3="5.09931"
                           yFract="0.56846974"
                           z3="5.74229"
                           zFract="0.25172022"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91185"
                           xFract="0.06607881"
                           y3="7.36025"
                           yFract="0.82051874"
                           z3="5.81955"
                           zFract="0.24792377"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2285"
                           xFract="0.3187081"
                           y3="5.10285"
                           yFract="0.56886438"
                           z3="5.80849"
                           zFract="0.24737319"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51671"
                           xFract="0.32043803"
                           y3="7.31412"
                           yFract="0.81537618"
                           z3="5.99035"
                           zFract="0.24853761"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81916"
                           xFract="0.14286789"
                           y3="5.81609"
                           yFract="0.64837619"
                           z3="7.89899"
                           zFract="0.34881489"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12069"
                           xFract="0.14858921"
                           y3="7.97867"
                           yFract="0.88946004"
                           z3="8.05305"
                           zFract="0.34871143"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37154"
                           xFract="0.39343138"
                           y3="5.74696"
                           yFract="0.64066959"
                           z3="8.18386"
                           zFract="0.35499692"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66964"
                           xFract="0.39336909"
                           y3="8.00772"
                           yFract="0.89269852"
                           z3="8.11419"
                           zFract="0.34419061"/>
                     <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="6.21725"
                           xFract="0.56737514"
                           y3="0.60529"
                           yFract="0.06747757"
                           z3="5.73295"
                           zFract="0.25135539"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51437"
                           xFract="0.56840315"
                           y3="2.84471"
                           yFract="0.31712752"
                           z3="5.82614"
                           zFract="0.24826633"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80903"
                           xFract="0.81673441"
                           y3="0.62643"
                           yFract="0.06983425"
                           z3="5.8352"
                           zFract="0.24866252"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08763"
                           xFract="0.81677295"
                           y3="2.85143"
                           yFract="0.31787667"
                           z3="6.00986"
                           zFract="0.24949226"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36252"
                           xFract="0.64003609"
                           y3="1.29042"
                           yFract="0.14385568"
                           z3="7.86026"
                           zFract="0.34720826"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69496"
                           xFract="0.64234368"
                           y3="3.56828"
                           yFract="0.39779092"
                           z3="8.03084"
                           zFract="0.34760198"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00177"
                           xFract="0.89441662"
                           y3="1.30377"
                           yFract="0.14534394"
                           z3="8.07287"
                           zFract="0.34959485"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28925"
                           xFract="0.89454333"
                           y3="3.54264"
                           yFract="0.39493258"
                           z3="8.09953"
                           zFract="0.34339766"/>
                     <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="8.8150"
                           xFract="0.56749645"
                           y3="5.12508"
                           yFract="0.57134257"
                           z3="6.02912"
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                  <formula concise="H2Br3Cu64">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31997249"
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                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <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="1.05084"
                           xFract="0.0677705"
                           y3="0.60882"
                           yFract="0.06787109"
                           z3="5.4208"
                           zFract="0.25153949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3686"
                           xFract="0.07037663"
                           y3="2.85575"
                           yFract="0.31835826"
                           z3="5.51029"
                           zFract="0.24820388"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64504"
                           xFract="0.31717712"
                           y3="0.63332"
                           yFract="0.07060235"
                           z3="5.51717"
                           zFract="0.24855678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95546"
                           xFract="0.3196396"
                           y3="2.87006"
                           yFract="0.31995354"
                           z3="5.70157"
                           zFract="0.24973433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20472"
                           xFract="0.14202508"
                           y3="1.28024"
                           yFract="0.14272082"
                           z3="7.57652"
                           zFract="0.34872993"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53706"
                           xFract="0.14284032"
                           y3="3.5848"
                           yFract="0.39963256"
                           z3="7.74236"
                           zFract="0.34885586"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80955"
                           xFract="0.39315393"
                           y3="1.29223"
                           yFract="0.14405746"
                           z3="7.72845"
                           zFract="0.34835707"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13485"
                           xFract="0.39613518"
                           y3="3.54553"
                           yFract="0.39525475"
                           z3="7.8812"
                           zFract="0.34797174"/>
                     <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="3.64224"
                           xFract="0.0689084"
                           y3="5.09925"
                           yFract="0.56846305"
                           z3="5.74278"
                           zFract="0.25174369"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91257"
                           xFract="0.06615784"
                           y3="7.36008"
                           yFract="0.82049979"
                           z3="5.8201"
                           zFract="0.24794791"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22802"
                           xFract="0.31863893"
                           y3="5.10326"
                           yFract="0.56891008"
                           z3="5.80846"
                           zFract="0.24737248"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51562"
                           xFract="0.32023937"
                           y3="7.3158"
                           yFract="0.81556346"
                           z3="5.99068"
                           zFract="0.2485535"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81869"
                           xFract="0.14294741"
                           y3="5.81384"
                           yFract="0.64812536"
                           z3="7.89783"
                           zFract="0.34876531"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12126"
                           xFract="0.14841219"
                           y3="7.98285"
                           yFract="0.88992602"
                           z3="8.05256"
                           zFract="0.3486797"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37319"
                           xFract="0.39347093"
                           y3="5.74912"
                           yFract="0.64091039"
                           z3="8.18446"
                           zFract="0.35501684"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66942"
                           xFract="0.39336948"
                           y3="8.00733"
                           yFract="0.89265505"
                           z3="8.11357"
                           zFract="0.34416266"/>
                     <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="6.21653"
                           xFract="0.56728666"
                           y3="0.60563"
                           yFract="0.06751547"
                           z3="5.73081"
                           zFract="0.251256"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51601"
                           xFract="0.5685689"
                           y3="2.84458"
                           yFract="0.31711303"
                           z3="5.82492"
                           zFract="0.24820429"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80999"
                           xFract="0.81689662"
                           y3="0.62518"
                           yFract="0.0696949"
                           z3="5.83502"
                           zFract="0.24865335"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0881"
                           xFract="0.81682227"
                           y3="2.85136"
                           yFract="0.31786886"
                           z3="6.00946"
                           zFract="0.24947216"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36597"
                           xFract="0.64026907"
                           y3="1.29223"
                           yFract="0.14405746"
                           z3="7.8626"
                           zFract="0.34730561"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69655"
                           xFract="0.64272061"
                           y3="3.56426"
                           yFract="0.39734277"
                           z3="8.03123"
                           zFract="0.3476225"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00077"
                           xFract="0.89426276"
                           y3="1.3048"
                           yFract="0.14545876"
                           z3="8.0748"
                           zFract="0.34968701"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28714"
                           xFract="0.89436602"
                           y3="3.54216"
                           yFract="0.39487907"
                           z3="8.10166"
                           zFract="0.34350498"/>
                     <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="8.8155"
                           xFract="0.567552"
                           y3="5.12495"
                           yFract="0.57132808"
                           z3="6.02687"
                           zFract="0.25016799"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10578"
                           xFract="0.56910997"
                           y3="7.34292"
                           yFract="0.81858679"
                           z3="6.15239"
                           zFract="0.24865883"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40858"
                           xFract="0.81873286"
                           y3="5.11555"
                           yFract="0.57028017"
                           z3="6.14968"
                           zFract="0.24849177"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68486"
                           xFract="0.81812011"
                           y3="7.34824"
                           yFract="0.81917987"
                           z3="6.3290"
                           zFract="0.24953507"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96005"
                           xFract="0.64293103"
                           y3="5.75988"
                           yFract="0.64210991"
                           z3="8.21371"
                           zFract="0.34891358"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24165"
                           xFract="0.64056242"
                           y3="8.03345"
                           yFract="0.8955669"
                           z3="8.3476"
                           zFract="0.34773126"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.6058"
                           xFract="0.89752172"
                           y3="5.78076"
                           yFract="0.64443761"
                           z3="8.37716"
                           zFract="0.34895097"/>
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                  <formula concise="H2Br3Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.49343384"
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                           zFract="0.2482263"/>
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                           y3="0.62992"
                           yFract="0.07022332"
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                           yFract="0.31989557"
                           z3="5.70878"
                           zFract="0.25007111"/>
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                           yFract="0.14226933"
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                           yFract="0.39985664"
                           z3="7.7473"
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                           z3="7.87636"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.05059"
                           xFract="0.06768192"
                           y3="0.60998"
                           yFract="0.06800041"
                           z3="5.4240"
                           zFract="0.25168915"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37242"
                           xFract="0.07082641"
                           y3="2.8543"
                           yFract="0.31819661"
                           z3="5.51078"
                           zFract="0.24821838"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64335"
                           xFract="0.31713482"
                           y3="0.63114"
                           yFract="0.07035932"
                           z3="5.51754"
                           zFract="0.24858275"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95636"
                           xFract="0.31974547"
                           y3="2.86972"
                           yFract="0.31991563"
                           z3="5.7062"
                           zFract="0.24995061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20451"
                           xFract="0.14214916"
                           y3="1.27764"
                           yFract="0.14243097"
                           z3="7.57917"
                           zFract="0.34885982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54236"
                           xFract="0.143281"
                           y3="3.58609"
                           yFract="0.39977637"
                           z3="7.74553"
                           zFract="0.34898788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80348"
                           xFract="0.39249054"
                           y3="1.29361"
                           yFract="0.1442113"
                           z3="7.72977"
                           zFract="0.34843452"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13966"
                           xFract="0.39668732"
                           y3="3.54396"
                           yFract="0.39507973"
                           z3="7.87809"
                           zFract="0.34781385"/>
                     <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="3.64308"
                           xFract="0.06902402"
                           y3="5.09863"
                           yFract="0.56839393"
                           z3="5.74691"
                           zFract="0.25193703"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91178"
                           xFract="0.0660526"
                           y3="7.3606"
                           yFract="0.82055776"
                           z3="5.82262"
                           zFract="0.24806813"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22853"
                           xFract="0.31850387"
                           y3="5.10658"
                           yFract="0.5692802"
                           z3="5.80631"
                           zFract="0.24726409"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51324"
                           xFract="0.31978497"
                           y3="7.31984"
                           yFract="0.81601384"
                           z3="5.99059"
                           zFract="0.24854938"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82066"
                           xFract="0.14325889"
                           y3="5.81166"
                           yFract="0.64788233"
                           z3="7.89528"
                           zFract="0.34864303"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12488"
                           xFract="0.14851889"
                           y3="7.98723"
                           yFract="0.8904143"
                           z3="8.05206"
                           zFract="0.34863836"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37831"
                           xFract="0.3940497"
                           y3="5.74761"
                           yFract="0.64074205"
                           z3="8.18812"
                           zFract="0.35517716"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66867"
                           xFract="0.39347968"
                           y3="8.00404"
                           yFract="0.89228828"
                           z3="8.11178"
                           zFract="0.34408592"/>
                     <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="6.21265"
                           xFract="0.56707986"
                           y3="0.6026"
                           yFract="0.06717769"
                           z3="5.72754"
                           zFract="0.25111808"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5183"
                           xFract="0.56890077"
                           y3="2.84259"
                           yFract="0.31689119"
                           z3="5.81955"
                           zFract="0.24794782"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80817"
                           xFract="0.81699613"
                           y3="0.62022"
                           yFract="0.06914196"
                           z3="5.83655"
                           zFract="0.24873903"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09171"
                           xFract="0.81749775"
                           y3="2.84548"
                           yFract="0.31721336"
                           z3="6.00854"
                           zFract="0.24942818"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36759"
                           xFract="0.64007749"
                           y3="1.2985"
                           yFract="0.14475644"
                           z3="7.86278"
                           zFract="0.34729895"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70075"
                           xFract="0.64330875"
                           y3="3.56098"
                           yFract="0.39697712"
                           z3="8.02446"
                           zFract="0.34729665"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99846"
                           xFract="0.89399282"
                           y3="1.30564"
                           yFract="0.1455524"
                           z3="8.08332"
                           zFract="0.35009399"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28652"
                           xFract="0.89440938"
                           y3="3.5403"
                           yFract="0.39467171"
                           z3="8.10588"
                           zFract="0.34370884"/>
                     <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="8.81835"
                           xFract="0.56781806"
                           y3="5.12512"
                           yFract="0.57134703"
                           z3="6.02028"
                           zFract="0.24984877"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10629"
                           xFract="0.56928755"
                           y3="7.34061"
                           yFract="0.81832928"
                           z3="6.15123"
                           zFract="0.24860653"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40831"
                           xFract="0.81893444"
                           y3="5.11145"
                           yFract="0.5698231"
                           z3="6.14954"
                           zFract="0.24849279"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68454"
                           xFract="0.81811972"
                           y3="7.34769"
                           yFract="0.81911855"
                           z3="6.33195"
                           zFract="0.249676"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96047"
                           xFract="0.6429844"
                           y3="5.75965"
                           yFract="0.64208427"
                           z3="8.21334"
                           zFract="0.34889531"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23715"
                           xFract="0.64018018"
                           y3="8.0325"
                           yFract="0.89546099"
                           z3="8.34588"
                           zFract="0.34766473"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.60857"
                           xFract="0.8979894"
                           y3="5.77716"
                           yFract="0.64403628"
                           z3="8.37613"
                           zFract="0.34890042"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88156"
                           xFract="0.89486791"
                           y3="8.0493"
                           yFract="0.89733385"
                           z3="8.49453"
                           zFract="0.34701498"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.40184"
                           xFract="0.21563821"
                           y3="2.03848"
                           yFract="0.22724922"
                           z3="9.74655"
                           zFract="0.4463253"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.44329"
                           xFract="0.77923405"
                           y3="0.66508"
                           yFract="0.07414294"
                           z3="10.03749"
                           zFract="0.44778957"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.18134"
                           xFract="0.71981624"
                           y3="6.50127"
                           yFract="0.72475987"
                           z3="10.36555"
                           zFract="0.44560971"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.00796"
                           xFract="0.21848443"
                           y3="6.52377"
                           yFract="0.72726817"
                           z3="8.9840"
                           zFract="0.39536046"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.40816"
                           xFract="0.48484589"
                           y3="4.16452"
                           yFract="0.4642596"
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                  <formula concise="H2Br3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           y3="3.75345"
                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           y3="2.18366"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="2.85461"
                           yFract="0.31823117"
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                           zFract="0.24827522"/>
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                           y3="0.63021"
                           yFract="0.07025565"
                           z3="5.51665"
                           zFract="0.2485443"/>
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                           y3="2.86981"
                           yFract="0.31992567"
                           z3="5.70672"
                           zFract="0.24997881"/>
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                           y3="1.27682"
                           yFract="0.14233956"
                           z3="7.58075"
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                           yFract="0.39960692"
                           z3="7.74445"
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                           y3="1.29262"
                           yFract="0.14410094"
                           z3="7.73025"
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                           y3="3.54498"
                           yFract="0.39519344"
                           z3="7.87621"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           z3="5.82435"
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                           yFract="0.56914308"
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                           yFract="0.81601942"
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                     <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="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.0599"
                           xFract="0.06864906"
                           y3="0.60877"
                           yFract="0.06786552"
                           z3="5.42233"
                           zFract="0.25158557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37323"
                           xFract="0.07083974"
                           y3="2.85547"
                           yFract="0.31832705"
                           z3="5.51541"
                           zFract="0.24843239"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64078"
                           xFract="0.31707964"
                           y3="0.62766"
                           yFract="0.06997137"
                           z3="5.51422"
                           zFract="0.24843944"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95138"
                           xFract="0.31924632"
                           y3="2.87004"
                           yFract="0.31995131"
                           z3="5.70816"
                           zFract="0.25005686"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20252"
                           xFract="0.14212839"
                           y3="1.27455"
                           yFract="0.1420865"
                           z3="7.58511"
                           zFract="0.34915079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54291"
                           xFract="0.14365125"
                           y3="3.58038"
                           yFract="0.39913982"
                           z3="7.74147"
                           zFract="0.3488044"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80739"
                           xFract="0.39307452"
                           y3="1.2899"
                           yFract="0.14379771"
                           z3="7.73158"
                           zFract="0.34851477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13765"
                           xFract="0.39627923"
                           y3="3.54781"
                           yFract="0.39550893"
                           z3="7.87104"
                           zFract="0.34748082"/>
                     <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="3.6417"
                           xFract="0.06889674"
                           y3="5.09852"
                           yFract="0.56838167"
                           z3="5.73891"
                           zFract="0.251564"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91083"
                           xFract="0.06587692"
                           y3="7.36211"
                           yFract="0.82072609"
                           z3="5.82911"
                           zFract="0.24837435"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22815"
                           xFract="0.31872313"
                           y3="5.10197"
                           yFract="0.56876628"
                           z3="5.81137"
                           zFract="0.24751146"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5096"
                           xFract="0.31942256"
                           y3="7.32003"
                           yFract="0.81603502"
                           z3="5.99057"
                           zFract="0.24855862"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8274"
                           xFract="0.14412088"
                           y3="5.80787"
                           yFract="0.64745982"
                           z3="7.89518"
                           zFract="0.3486252"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12236"
                           xFract="0.14807927"
                           y3="7.99076"
                           yFract="0.89080783"
                           z3="8.05839"
                           zFract="0.34893819"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37401"
                           xFract="0.39282051"
                           y3="5.76226"
                           yFract="0.64237523"
                           z3="8.19001"
                           zFract="0.35525421"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67037"
                           xFract="0.39345909"
                           y3="8.00737"
                           yFract="0.89265951"
                           z3="8.11186"
                           zFract="0.34407923"/>
                     <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="6.21413"
                           xFract="0.56667483"
                           y3="0.61247"
                           yFract="0.06827799"
                           z3="5.72357"
                           zFract="0.25091014"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52573"
                           xFract="0.56962787"
                           y3="2.84243"
                           yFract="0.31687335"
                           z3="5.82233"
                           zFract="0.24805772"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81679"
                           xFract="0.81791545"
                           y3="0.61867"
                           yFract="0.06896917"
                           z3="5.83579"
                           zFract="0.24868091"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08903"
                           xFract="0.81691051"
                           y3="2.85139"
                           yFract="0.31787221"
                           z3="6.0126"
                           zFract="0.24961747"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38113"
                           xFract="0.64101594"
                           y3="1.30517"
                           yFract="0.14550001"
                           z3="7.8717"
                           zFract="0.34766931"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70547"
                           xFract="0.64470625"
                           y3="3.54403"
                           yFract="0.39508753"
                           z3="8.03113"
                           zFract="0.34762583"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99693"
                           xFract="0.89318688"
                           y3="1.31749"
                           yFract="0.14687344"
                           z3="8.0819"
                           zFract="0.35001166"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27507"
                           xFract="0.89367352"
                           y3="3.53362"
                           yFract="0.39392703"
                           z3="8.11367"
                           zFract="0.34412033"/>
                     <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="8.81456"
                           xFract="0.56741672"
                           y3="5.12575"
                           yFract="0.57141726"
                           z3="6.0175"
                           zFract="0.24972757"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10936"
                           xFract="0.56983087"
                           y3="7.33617"
                           yFract="0.81783431"
                           z3="6.14837"
                           zFract="0.24847024"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40797"
                           xFract="0.81903207"
                           y3="5.1091"
                           yFract="0.56956113"
                           z3="6.14901"
                           zFract="0.24847271"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6914"
                           xFract="0.81864845"
                           y3="7.35011"
                           yFract="0.81938833"
                           z3="6.33095"
                           zFract="0.24960502"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97179"
                           xFract="0.64363717"
                           y3="5.7676"
                           yFract="0.64297053"
                           z3="8.21143"
                           zFract="0.34875931"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23478"
                           xFract="0.6399"
                           y3="8.03342"
                           yFract="0.89556355"
                           z3="8.35555"
                           zFract="0.34812597"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59511"
                           xFract="0.89659167"
                           y3="5.7789"
                           yFract="0.64423025"
                           z3="8.38025"
                           zFract="0.34913061"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87115"
                           xFract="0.8941715"
                           y3="8.04372"
                           yFract="0.89671179"
                           z3="8.51356"
                           zFract="0.3479516"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.4002"
                           xFract="0.21596391"
                           y3="2.02976"
                           yFract="0.22627711"
                           z3="9.75365"
                           zFract="0.44667936"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.46961"
                           xFract="0.78549551"
                           y3="0.59814"
                           yFract="0.06668049"
                           z3="9.99981"
                           zFract="0.44604882"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.16954"
                           xFract="0.71993727"
                           y3="6.47855"
                           yFract="0.72222705"
                           z3="10.3615"
                           zFract="0.44549075"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.00748"
                           xFract="0.21799823"
                           y3="6.53169"
                           yFract="0.72815109"
                           z3="8.96471"
                           zFract="0.39443911"/>
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                           id="a69"
                           x3="7.39084"
                           xFract="0.48301617"
                           y3="4.16732"
                           yFract="0.46457174"
                           z3="8.95733"
                           zFract="0.3940482"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 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.53">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06202"
                           xFract="0.068839"
                           y3="0.60904"
                           yFract="0.06789562"
                           z3="5.42202"
                           zFract="0.25156439"/>
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                           x3="2.3721"
                           xFract="0.07071663"
                           y3="2.85572"
                           yFract="0.31835492"
                           z3="5.5172"
                           zFract="0.24851963"/>
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                           x3="3.64119"
                           xFract="0.31715592"
                           y3="0.6270"
                           yFract="0.0698978"
                           z3="5.51386"
                           zFract="0.24842238"/>
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                           id="a12"
                           x3="4.95057"
                           xFract="0.31918912"
                           y3="2.86966"
                           yFract="0.31990894"
                           z3="5.70751"
                           zFract="0.25002918"/>
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                           x3="2.20268"
                           xFract="0.14216051"
                           y3="1.27425"
                           yFract="0.14205306"
                           z3="7.58723"
                           zFract="0.34925079"/>
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                           xFract="0.14355088"
                           y3="3.57935"
                           yFract="0.399025"
                           z3="7.74032"
                           zFract="0.3487566"/>
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                           x3="4.80981"
                           xFract="0.39336121"
                           y3="1.28895"
                           yFract="0.14369181"
                           z3="7.73204"
                           zFract="0.34853107"/>
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                           xFract="0.39622388"
                           y3="3.54818"
                           yFract="0.39555017"
                           z3="7.86896"
                           zFract="0.34738317"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.0687583"
                           y3="5.09922"
                           yFract="0.56845971"
                           z3="5.73866"
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                           y3="7.36246"
                           yFract="0.82076511"
                           z3="5.83165"
                           zFract="0.248495"/>
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                           xFract="0.31875063"
                           y3="5.10097"
                           yFract="0.5686548"
                           z3="5.81124"
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                           xFract="0.31939099"
                           y3="7.31938"
                           yFract="0.81596256"
                           z3="5.99083"
                           zFract="0.24857399"/>
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                           x3="4.82423"
                           xFract="0.14393218"
                           y3="5.80575"
                           yFract="0.64722349"
                           z3="7.89293"
                           zFract="0.3485318"/>
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                           xFract="0.14771432"
                           y3="7.99533"
                           yFract="0.89131729"
                           z3="8.05813"
                           zFract="0.34892162"/>
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                           y3="5.7633"
                           yFract="0.64249117"
                           z3="8.18841"
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                           x3="8.6710"
                           xFract="0.39344113"
                           y3="8.00879"
                           yFract="0.89281781"
                           z3="8.11144"
                           zFract="0.34405524"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
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                           yFract="0.41843362"
                           z3="1.90692"
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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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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           zFract="0.25098896"/>
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                           yFract="0.31683768"
                           z3="5.82332"
                           zFract="0.2481015"/>
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                           z3="5.83667"
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                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06574"
                           xFract="0.06917193"
                           y3="0.60952"
                           yFract="0.06794913"
                           z3="5.42147"
                           zFract="0.25152692"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37011"
                           xFract="0.07049927"
                           y3="2.85617"
                           yFract="0.31840508"
                           z3="5.52035"
                           zFract="0.24867314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64192"
                           xFract="0.31729035"
                           y3="0.62585"
                           yFract="0.06976959"
                           z3="5.51324"
                           zFract="0.24839297"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94914"
                           xFract="0.31908809"
                           y3="2.86899"
                           yFract="0.31983425"
                           z3="5.70636"
                           zFract="0.2499802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20296"
                           xFract="0.14221645"
                           y3="1.27373"
                           yFract="0.14199509"
                           z3="7.59095"
                           zFract="0.34942625"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53841"
                           xFract="0.14337341"
                           y3="3.57755"
                           yFract="0.39882433"
                           z3="7.73829"
                           zFract="0.34867218"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81404"
                           xFract="0.39386283"
                           y3="1.28728"
                           yFract="0.14350564"
                           z3="7.73285"
                           zFract="0.34855984"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13665"
                           xFract="0.39612537"
                           y3="3.54884"
                           yFract="0.39562375"
                           z3="7.86531"
                           zFract="0.34721181"/>
                     <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="3.63887"
                           xFract="0.06851711"
                           y3="5.10043"
                           yFract="0.5685946"
                           z3="5.73823"
                           zFract="0.25153691"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90942"
                           xFract="0.06568676"
                           y3="7.36308"
                           yFract="0.82083423"
                           z3="5.83611"
                           zFract="0.24870685"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22736"
                           xFract="0.31879892"
                           y3="5.09923"
                           yFract="0.56846082"
                           z3="5.81103"
                           zFract="0.24750229"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50767"
                           xFract="0.31933595"
                           y3="7.31823"
                           yFract="0.81583436"
                           z3="5.99128"
                           zFract="0.24860068"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81865"
                           xFract="0.14359936"
                           y3="5.80203"
                           yFract="0.64680878"
                           z3="7.88898"
                           zFract="0.34836787"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11917"
                           xFract="0.14707177"
                           y3="8.00335"
                           yFract="0.89221136"
                           z3="8.05768"
                           zFract="0.3488929"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3829"
                           xFract="0.39352049"
                           y3="5.76513"
                           yFract="0.64269518"
                           z3="8.1856"
                           zFract="0.35501584"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67211"
                           xFract="0.39341071"
                           y3="8.01127"
                           yFract="0.89309428"
                           z3="8.11072"
                           zFract="0.34401394"/>
                     <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="6.21842"
                           xFract="0.56686129"
                           y3="0.61658"
                           yFract="0.06873618"
                           z3="5.72857"
                           zFract="0.25112665"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52901"
                           xFract="0.5699938"
                           y3="2.84155"
                           yFract="0.31677525"
                           z3="5.82507"
                           zFract="0.24817891"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82476"
                           xFract="0.8187525"
                           y3="0.61747"
                           yFract="0.06883539"
                           z3="5.8382"
                           zFract="0.24877354"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09043"
                           xFract="0.81681038"
                           y3="2.85563"
                           yFract="0.31834488"
                           z3="6.01247"
                           zFract="0.24960022"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38129"
                           xFract="0.64070932"
                           y3="1.31097"
                           yFract="0.14614659"
                           z3="7.86785"
                           zFract="0.34747764"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69949"
                           xFract="0.64392218"
                           y3="3.54774"
                           yFract="0.39550112"
                           z3="8.04197"
                           zFract="0.34814799"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00567"
                           xFract="0.89373741"
                           y3="1.32279"
                           yFract="0.14746428"
                           z3="8.06956"
                           zFract="0.34939576"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27019"
                           xFract="0.89335728"
                           y3="3.53082"
                           yFract="0.39361489"
                           z3="8.12011"
                           zFract="0.34444273"/>
                     <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"
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           xFract="0.56700451"
                           y3="5.12621"
                           yFract="0.57146854"
                           z3="6.02351"
                           zFract="0.25002172"/>
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                           x3="10.11406"
                           xFract="0.57024243"
                           y3="7.33694"
                           yFract="0.81792014"
                           z3="6.14856"
                           zFract="0.24846435"/>
                     <atom elementType="Cu"
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                           xFract="0.81921767"
                           y3="5.10722"
                           yFract="0.56935154"
                           z3="6.14966"
                           zFract="0.24850407"/>
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                           xFract="0.81875651"
                           y3="7.3541"
                           yFract="0.81983314"
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                           xFract="0.64340114"
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                           yFract="0.64292817"
                           z3="8.20339"
                           zFract="0.34838854"/>
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                           xFract="0.63941132"
                           y3="8.04175"
                           yFract="0.89649218"
                           z3="8.35737"
                           zFract="0.34819865"/>
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                           xFract="0.89667848"
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                           yFract="0.64367174"
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                           zFract="0.34895657"/>
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                           y3="8.03201"
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                           z3="9.75587"
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                           y3="6.45119"
                           yFract="0.71917697"
                           z3="10.3716"
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                           xFract="0.21722995"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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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="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="H2Br3Cu64">
                     <atomArray count="2 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.55">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06652"
                           xFract="0.06924178"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.42135"
                           zFract="0.25151884"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36969"
                           xFract="0.07045368"
                           y3="2.85626"
                           yFract="0.31841511"
                           z3="5.52102"
                           zFract="0.24870579"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64208"
                           xFract="0.31731914"
                           y3="0.62561"
                           yFract="0.06974284"
                           z3="5.51311"
                           zFract="0.24838678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94884"
                           xFract="0.31906687"
                           y3="2.86885"
                           yFract="0.31981864"
                           z3="5.70612"
                           zFract="0.24996999"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20302"
                           xFract="0.14222781"
                           y3="1.27363"
                           yFract="0.14198394"
                           z3="7.59173"
                           zFract="0.34946302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5378"
                           xFract="0.14333499"
                           y3="3.57718"
                           yFract="0.39878309"
                           z3="7.73787"
                           zFract="0.34865475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81493"
                           xFract="0.3939683"
                           y3="1.28693"
                           yFract="0.14346662"
                           z3="7.73302"
                           zFract="0.34856587"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13652"
                           xFract="0.39610558"
                           y3="3.54897"
                           yFract="0.39563824"
                           z3="7.86454"
                           zFract="0.34717567"/>
                     <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"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63849"
                           xFract="0.06846594"
                           y3="5.10069"
                           yFract="0.56862358"
                           z3="5.73813"
                           zFract="0.25153286"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90924"
                           xFract="0.06566214"
                           y3="7.36321"
                           yFract="0.82084872"
                           z3="5.83704"
                           zFract="0.248751"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22725"
                           xFract="0.31880828"
                           y3="5.09887"
                           yFract="0.56842069"
                           z3="5.81098"
                           zFract="0.24750085"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50741"
                           xFract="0.31932414"
                           y3="7.31799"
                           yFract="0.8158076"
                           z3="5.99137"
                           zFract="0.24860607"/>
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                           id="a29"
                           x3="4.81748"
                           xFract="0.14352958"
                           y3="5.80125"
                           yFract="0.64672183"
                           z3="7.88816"
                           zFract="0.34833389"/>
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                           x3="6.11875"
                           xFract="0.14693788"
                           y3="8.00503"
                           yFract="0.89239864"
                           z3="8.05758"
                           zFract="0.34888659"/>
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                           x3="7.38409"
                           xFract="0.39361442"
                           y3="5.76551"
                           yFract="0.64273754"
                           z3="8.18501"
                           zFract="0.35498395"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67234"
                           xFract="0.39340407"
                           y3="8.01179"
                           yFract="0.89315225"
                           z3="8.11057"
                           zFract="0.34400534"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21899"
                           xFract="0.56688584"
                           y3="0.61713"
                           yFract="0.06879749"
                           z3="5.72924"
                           zFract="0.25115567"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52945"
                           xFract="0.57004299"
                           y3="2.84143"
                           yFract="0.31676187"
                           z3="5.82544"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 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="H2Br3Cu64">
                     <atomArray count="2 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.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.06748"
                           xFract="0.06921296"
                           y3="0.61181"
                           yFract="0.06820442"
                           z3="5.41723"
                           zFract="0.25131816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36678"
                           xFract="0.07023291"
                           y3="2.85517"
                           yFract="0.3182936"
                           z3="5.52073"
                           zFract="0.24870234"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6458"
                           xFract="0.31754046"
                           y3="0.6281"
                           yFract="0.07002042"
                           z3="5.51513"
                           zFract="0.24846712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94973"
                           xFract="0.31918844"
                           y3="2.86821"
                           yFract="0.3197473"
                           z3="5.70304"
                           zFract="0.24982327"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20943"
                           xFract="0.14265806"
                           y3="1.27704"
                           yFract="0.14236408"
                           z3="7.59254"
                           zFract="0.34947702"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53434"
                           xFract="0.14314047"
                           y3="3.57466"
                           yFract="0.39850216"
                           z3="7.73962"
                           zFract="0.34875146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81462"
                           xFract="0.39369789"
                           y3="1.29126"
                           yFract="0.14394933"
                           z3="7.73481"
                           zFract="0.34864393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12944"
                           xFract="0.39561778"
                           y3="3.54543"
                           yFract="0.39524361"
                           z3="7.85974"
                           zFract="0.34697569"/>
                     <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="3.63781"
                           xFract="0.06840687"
                           y3="5.10057"
                           yFract="0.5686102"
                           z3="5.73937"
                           zFract="0.25159349"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9105"
                           xFract="0.06580837"
                           y3="7.36277"
                           yFract="0.82079967"
                           z3="5.83482"
                           zFract="0.24864343"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22532"
                           xFract="0.31848345"
                           y3="5.10136"
                           yFract="0.56869827"
                           z3="5.80483"
                           zFract="0.24721229"/>
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                           id="a28"
                           x3="7.50889"
                           xFract="0.3194922"
                           y3="7.31754"
                           yFract="0.81575744"
                           z3="5.9921"
                           zFract="0.24863697"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81562"
                           xFract="0.1432576"
                           y3="5.80291"
                           yFract="0.64690688"
                           z3="7.88688"
                           zFract="0.34827613"/>
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                           id="a30"
                           x3="6.11901"
                           xFract="0.14703631"
                           y3="8.00371"
                           yFract="0.89225149"
                           z3="8.05323"
                           zFract="0.34868294"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38035"
                           xFract="0.39302521"
                           y3="5.76961"
                           yFract="0.64319461"
                           z3="8.17786"
                           zFract="0.35465078"/>
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                           id="a32"
                           x3="8.67284"
                           xFract="0.39342297"
                           y3="8.01232"
                           yFract="0.89321133"
                           z3="8.10935"
                           zFract="0.34394549"/>
                     <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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                           id="a34"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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="6.22128"
                           xFract="0.567316"
                           y3="0.61337"
                           yFract="0.06837833"
                           z3="5.72978"
                           zFract="0.25118081"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52826"
                           xFract="0.56990964"
                           y3="2.84176"
                           yFract="0.31679866"
                           z3="5.82268"
                           zFract="0.24806804"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82637"
                           xFract="0.81889925"
                           y3="0.61763"
                           yFract="0.06885323"
                           z3="5.84102"
                           zFract="0.24890159"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09174"
                           xFract="0.81685094"
                           y3="2.85718"
                           yFract="0.31851768"
                           z3="6.01047"
                           zFract="0.24949956"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38067"
                           xFract="0.64074324"
                           y3="1.30928"
                           yFract="0.14595819"
                           z3="7.86439"
                           zFract="0.34731911"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69628"
                           xFract="0.6430799"
                           y3="3.55732"
                           yFract="0.3965691"
                           z3="8.04388"
                           zFract="0.34823131"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00969"
                           xFract="0.89424817"
                           y3="1.32059"
                           yFract="0.14721903"
                           z3="8.05743"
                           zFract="0.34881591"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.89332079"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.0678"
                           xFract="0.06920447"
                           y3="0.61252"
                           yFract="0.06828357"
                           z3="5.41588"
                           zFract="0.2512524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36583"
                           xFract="0.07016052"
                           y3="2.85482"
                           yFract="0.31825458"
                           z3="5.52064"
                           zFract="0.24870142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64703"
                           xFract="0.31761438"
                           y3="0.62891"
                           yFract="0.07011072"
                           z3="5.51579"
                           zFract="0.24849334"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95002"
                           xFract="0.31922814"
                           y3="2.8680"
                           yFract="0.31972389"
                           z3="5.70202"
                           zFract="0.24977469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21153"
                           xFract="0.14279887"
                           y3="1.27816"
                           yFract="0.14248894"
                           z3="7.59281"
                           zFract="0.34948182"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5332"
                           xFract="0.14307637"
                           y3="3.57383"
                           yFract="0.39840963"
                           z3="7.7402"
                           zFract="0.34878348"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81452"
                           xFract="0.39360936"
                           y3="1.29268"
                           yFract="0.14410763"
                           z3="7.7354"
                           zFract="0.34866967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12712"
                           xFract="0.39545849"
                           y3="3.54426"
                           yFract="0.39511317"
                           z3="7.85817"
                           zFract="0.34691031"/>
                     <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="3.63758"
                           xFract="0.06838686"
                           y3="5.10053"
                           yFract="0.56860575"
                           z3="5.73977"
                           zFract="0.25161308"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91092"
                           xFract="0.0658573"
                           y3="7.36262"
                           yFract="0.82078294"
                           z3="5.83409"
                           zFract="0.24860805"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22469"
                           xFract="0.31837701"
                           y3="5.10218"
                           yFract="0.56878969"
                           z3="5.80282"
                           zFract="0.24711797"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50938"
                           xFract="0.31954845"
                           y3="7.31738"
                           yFract="0.8157396"
                           z3="5.99234"
                           zFract="0.24864714"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81501"
                           xFract="0.14316809"
                           y3="5.80346"
                           yFract="0.6469682"
                           z3="7.88647"
                           zFract="0.34825764"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1191"
                           xFract="0.14706945"
                           y3="8.00327"
                           yFract="0.89220244"
                           z3="8.05181"
                           zFract="0.34861646"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37913"
                           xFract="0.39283287"
                           y3="5.77095"
                           yFract="0.64334399"
                           z3="8.17551"
                           zFract="0.35454126"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67301"
                           xFract="0.39342996"
                           y3="8.01249"
                           yFract="0.89323028"
                           z3="8.10895"
                           zFract="0.34392586"/>
                     <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="6.22203"
                           xFract="0.5674568"
                           y3="0.61214"
                           yFract="0.06824121"
                           z3="5.72995"
                           zFract="0.25118871"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52788"
                           xFract="0.56986679"
                           y3="2.84187"
                           yFract="0.31681092"
                           z3="5.82177"
                           zFract="0.24802605"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82655"
                           xFract="0.81891054"
                           y3="0.61774"
                           yFract="0.06886549"
                           z3="5.84184"
                           zFract="0.24893955"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09211"
                           xFract="0.81686894"
                           y3="2.8575"
                           yFract="0.31855335"
                           z3="6.00982"
                           zFract="0.24946731"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38046"
                           xFract="0.64076792"
                           y3="1.30847"
                           yFract="0.14586789"
                           z3="7.86342"
                           zFract="0.34727534"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6955"
                           xFract="0.64283902"
                           y3="3.5603"
                           yFract="0.39690131"
                           z3="8.04403"
                           zFract="0.34823566"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01063"
                           xFract="0.89439179"
                           y3="1.31964"
                           yFract="0.14711312"
                           z3="8.0540"
                           zFract="0.34865306"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27357"
                           xFract="0.89332361"
                           y3="3.53731"
                           yFract="0.39433839"
                           z3="8.1228"
                           zFract="0.34454897"/>
                     <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"
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                     <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="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"/>
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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 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07151"
                           xFract="0.0696003"
                           y3="0.61185"
                           yFract="0.06820888"
                           z3="5.41266"
                           zFract="0.25109099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36529"
                           xFract="0.07010277"
                           y3="2.85492"
                           yFract="0.31826573"
                           z3="5.51842"
                           zFract="0.24859814"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6496"
                           xFract="0.31767067"
                           y3="0.63237"
                           yFract="0.07049644"
                           z3="5.51658"
                           zFract="0.2485174"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94902"
                           xFract="0.31911648"
                           y3="2.86827"
                           yFract="0.31975399"
                           z3="5.69879"
                           zFract="0.24962483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21203"
                           xFract="0.14283387"
                           y3="1.2784"
                           yFract="0.1425157"
                           z3="7.58702"
                           zFract="0.34920698"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53182"
                           xFract="0.14282469"
                           y3="3.57596"
                           yFract="0.39864708"
                           z3="7.73975"
                           zFract="0.34876269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81848"
                           xFract="0.39399771"
                           y3="1.29258"
                           yFract="0.14409648"
                           z3="7.73457"
                           zFract="0.34861927"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12639"
                           xFract="0.39530518"
                           y3="3.54575"
                           yFract="0.39527928"
                           z3="7.85597"
                           zFract="0.3468062"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63712"
                           xFract="0.06846179"
                           y3="5.09838"
                           yFract="0.56836606"
                           z3="5.74046"
                           zFract="0.25165053"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91281"
                           xFract="0.06603222"
                           y3="7.36276"
                           yFract="0.82079855"
                           z3="5.82644"
                           zFract="0.24824167"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22362"
                           xFract="0.31819917"
                           y3="5.10352"
                           yFract="0.56893907"
                           z3="5.80052"
                           zFract="0.24701037"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51323"
                           xFract="0.31979177"
                           y3="7.3197"
                           yFract="0.81599823"
                           z3="5.98999"
                           zFract="0.24852135"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81479"
                           xFract="0.14324567"
                           y3="5.80168"
                           yFract="0.64676976"
                           z3="7.88545"
                           zFract="0.34821316"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12123"
                           xFract="0.14716539"
                           y3="8.00525"
                           yFract="0.89242317"
                           z3="8.04414"
                           zFract="0.34824537"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36898"
                           xFract="0.39195279"
                           y3="5.76913"
                           yFract="0.6431411"
                           z3="8.16883"
                           zFract="0.35425863"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67362"
                           xFract="0.39340452"
                           y3="8.01401"
                           yFract="0.89339973"
                           z3="8.10945"
                           zFract="0.34394513"/>
                     <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="6.22156"
                           xFract="0.56751799"
                           y3="0.61022"
                           yFract="0.06802717"
                           z3="5.72988"
                           zFract="0.25118997"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5273"
                           xFract="0.56973187"
                           y3="2.84329"
                           yFract="0.31696922"
                           z3="5.82069"
                           zFract="0.24797443"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82537"
                           xFract="0.81873761"
                           y3="0.6188"
                           yFract="0.06898366"
                           z3="5.83937"
                           zFract="0.24882473"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09069"
                           xFract="0.81660506"
                           y3="2.85978"
                           yFract="0.31880752"
                           z3="6.01063"
                           zFract="0.24950579"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38871"
                           xFract="0.64197966"
                           y3="1.30101"
                           yFract="0.14503625"
                           z3="7.87242"
                           zFract="0.34768834"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69015"
                           xFract="0.64231686"
                           y3="3.56039"
                           yFract="0.39691134"
                           z3="8.04062"
                           zFract="0.34809016"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00698"
                           xFract="0.89414281"
                           y3="1.31777"
                           yFract="0.14690465"
                           z3="8.05201"
                           zFract="0.34857289"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27326"
                           xFract="0.89318258"
                           y3="3.53931"
                           yFract="0.39456135"
                           z3="8.11983"
                           zFract="0.34440649"/>
                     <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="8.81439"
                           xFract="0.56731199"
                           y3="5.12734"
                           yFract="0.57159452"
                           z3="6.02292"
                           zFract="0.24998096"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1150"
                           xFract="0.56995846"
                           y3="7.34369"
                           yFract="0.81867263"
                           z3="6.15156"
                           zFract="0.24859181"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40814"
                           xFract="0.818943"
                           y3="5.1110"
                           yFract="0.56977294"
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                  <formula concise="H2Br3Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.62">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.59037"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           yFract="0.31826685"
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                           zFract="0.24858928"/>
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                           y3="0.63266"
                           yFract="0.07052877"
                           z3="5.51664"
                           zFract="0.24851913"/>
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                           y3="2.86829"
                           yFract="0.31975622"
                           z3="5.69852"
                           zFract="0.2496123"/>
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                           yFract="0.14251681"
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                           y3="3.57614"
                           yFract="0.39866715"
                           z3="7.73971"
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                           yFract="0.14409536"
                           z3="7.7345"
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                           y3="3.54587"
                           yFract="0.39529266"
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                           xFract="0.16843391"
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                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <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="1.07109"
                           xFract="0.06952305"
                           y3="0.61251"
                           yFract="0.06828245"
                           z3="5.41129"
                           zFract="0.2510265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36514"
                           xFract="0.07001274"
                           y3="2.85628"
                           yFract="0.31841734"
                           z3="5.51701"
                           zFract="0.24852982"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65023"
                           xFract="0.31771213"
                           y3="0.63272"
                           yFract="0.07053546"
                           z3="5.51582"
                           zFract="0.24847916"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94869"
                           xFract="0.31905792"
                           y3="2.86875"
                           yFract="0.3198075"
                           z3="5.69901"
                           zFract="0.24963535"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21047"
                           xFract="0.14265142"
                           y3="1.27897"
                           yFract="0.14257924"
                           z3="7.58363"
                           zFract="0.34905069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53242"
                           xFract="0.14293433"
                           y3="3.57503"
                           yFract="0.39854341"
                           z3="7.73966"
                           zFract="0.34875826"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82269"
                           xFract="0.39447353"
                           y3="1.29134"
                           yFract="0.14395824"
                           z3="7.73433"
                           zFract="0.34859788"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12773"
                           xFract="0.39552967"
                           y3="3.54404"
                           yFract="0.39508865"
                           z3="7.8556"
                           zFract="0.34678775"/>
                     <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="3.63645"
                           xFract="0.06841312"
                           y3="5.09809"
                           yFract="0.56833373"
                           z3="5.73984"
                           zFract="0.25162371"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91269"
                           xFract="0.06603672"
                           y3="7.36247"
                           yFract="0.82076622"
                           z3="5.82464"
                           zFract="0.24815763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22448"
                           xFract="0.31828619"
                           y3="5.10345"
                           yFract="0.56893127"
                           z3="5.80113"
                           zFract="0.24703677"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51511"
                           xFract="0.31992464"
                           y3="7.32058"
                           yFract="0.81609634"
                           z3="5.98823"
                           zFract="0.24843148"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81285"
                           xFract="0.14298873"
                           y3="5.80293"
                           yFract="0.64690911"
                           z3="7.8842"
                           zFract="0.34815773"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12152"
                           xFract="0.14724173"
                           y3="8.00438"
                           yFract="0.89232618"
                           z3="8.04072"
                           zFract="0.34808474"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36715"
                           xFract="0.3918131"
                           y3="5.76846"
                           yFract="0.64306641"
                           z3="8.16561"
                           zFract="0.3541132"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67344"
                           xFract="0.39334936"
                           y3="8.01469"
                           yFract="0.89347554"
                           z3="8.10989"
                           zFract="0.34396526"/>
                     <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="6.22247"
                           xFract="0.5675893"
                           y3="0.61052"
                           yFract="0.06806061"
                           z3="5.73344"
                           zFract="0.2513547"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52647"
                           xFract="0.56971828"
                           y3="2.84209"
                           yFract="0.31683545"
                           z3="5.8227"
                           zFract="0.2480736"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8246"
                           xFract="0.81864596"
                           y3="0.61911"
                           yFract="0.06901822"
                           z3="5.83655"
                           zFract="0.24869347"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08989"
                           xFract="0.8165294"
                           y3="2.85975"
                           yFract="0.31880418"
                           z3="6.01158"
                           zFract="0.24955294"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38936"
                           xFract="0.64212635"
                           y3="1.2995"
                           yFract="0.14486792"
                           z3="7.87674"
                           zFract="0.34789267"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68706"
                           xFract="0.64212923"
                           y3="3.55839"
                           yFract="0.39668838"
                           z3="8.0384"
                           zFract="0.34799775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00795"
                           xFract="0.89408108"
                           y3="1.32057"
                           yFract="0.1472168"
                           z3="8.0517"
                           zFract="0.3485508"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27035"
                           xFract="0.89297459"
                           y3="3.53799"
                           yFract="0.3944142"
                           z3="8.11689"
                           zFract="0.34427848"/>
                     <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="8.81415"
                           xFract="0.56721937"
                           y3="5.12859"
                           yFract="0.57173387"
                           z3="6.02128"
                           zFract="0.24990224"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1143"
                           xFract="0.5699119"
                           y3="7.34331"
                           yFract="0.81863027"
                           z3="6.15148"
                           zFract="0.24859069"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40706"
                           xFract="0.81877807"
                           y3="5.11209"
                           yFract="0.56989445"
                           z3="6.14669"
                           zFract="0.24836095"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69095"
                           xFract="0.81851388"
                           y3="7.35175"
                           yFract="0.81957116"
                           z3="6.33767"
                           zFract="0.24992042"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95404"
                           xFract="0.64198135"
                           y3="5.76652"
                           yFract="0.64285014"
                           z3="8.20199"
                           zFract="0.34836724"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23781"
                           xFract="0.64031784"
                           y3="8.03117"
                           yFract="0.89531272"
                           z3="8.36611"
                           zFract="0.34861889"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59096"
                           xFract="0.89686021"
                           y3="5.76684"
                           yFract="0.64288581"
                           z3="8.37552"
                           zFract="0.34893971"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86852"
                           xFract="0.89487296"
                           y3="8.02651"
                           yFract="0.89479323"
                           z3="8.50611"
                           zFract="0.34763667"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 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.64">
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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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                           z3="1.43209"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.3185043"
                           z3="5.51631"
                           zFract="0.24849571"/>
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                           y3="0.63275"
                           yFract="0.0705388"
                           z3="5.51534"
                           zFract="0.24845578"/>
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                           x3="4.94854"
                           xFract="0.31902899"
                           y3="2.86901"
                           yFract="0.31983648"
                           z3="5.69929"
                           zFract="0.24964855"/>
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                           y3="1.27929"
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                           z3="7.58195"
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                           y3="3.57438"
                           yFract="0.39847094"
                           z3="7.73963"
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                           yFract="0.14387798"
                           z3="7.73423"
                           zFract="0.34858788"/>
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                           y3="3.54297"
                           yFract="0.39496937"
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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"
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                           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="0.99343384"
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                           yFract="0.56832816"
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <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="1.06882"
                           xFract="0.06925198"
                           y3="0.61344"
                           yFract="0.06838613"
                           z3="5.40941"
                           zFract="0.25094286"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3648"
                           xFract="0.06986548"
                           y3="2.85834"
                           yFract="0.31864699"
                           z3="5.51552"
                           zFract="0.24845711"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65033"
                           xFract="0.31772457"
                           y3="0.63267"
                           yFract="0.07052989"
                           z3="5.51477"
                           zFract="0.24842945"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94817"
                           xFract="0.31896934"
                           y3="2.86944"
                           yFract="0.31988442"
                           z3="5.70016"
                           zFract="0.24968992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21059"
                           xFract="0.14259416"
                           y3="1.28021"
                           yFract="0.14271747"
                           z3="7.5807"
                           zFract="0.34891012"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53319"
                           xFract="0.14316869"
                           y3="3.57215"
                           yFract="0.39822234"
                           z3="7.74007"
                           zFract="0.34878018"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82517"
                           xFract="0.39478711"
                           y3="1.29001"
                           yFract="0.14380998"
                           z3="7.73601"
                           zFract="0.34867216"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12798"
                           xFract="0.39571154"
                           y3="3.5412"
                           yFract="0.39477205"
                           z3="7.85666"
                           zFract="0.34684175"/>
                     <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="3.63591"
                           xFract="0.0683687"
                           y3="5.09795"
                           yFract="0.56831813"
                           z3="5.73909"
                           zFract="0.25159014"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91291"
                           xFract="0.0660852"
                           y3="7.36198"
                           yFract="0.8207116"
                           z3="5.82366"
                           zFract="0.2481116"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22545"
                           xFract="0.31840883"
                           y3="5.10293"
                           yFract="0.5688733"
                           z3="5.80223"
                           zFract="0.2470867"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51594"
                           xFract="0.31992268"
                           y3="7.32206"
                           yFract="0.81626133"
                           z3="5.98641"
                           zFract="0.2483408"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8104"
                           xFract="0.1427097"
                           y3="5.80369"
                           yFract="0.64699384"
                           z3="7.88237"
                           zFract="0.34807725"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12131"
                           xFract="0.14731251"
                           y3="8.00274"
                           yFract="0.89214335"
                           z3="8.03677"
                           zFract="0.34790184"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36598"
                           xFract="0.39168001"
                           y3="5.76882"
                           yFract="0.64310654"
                           z3="8.16227"
                           zFract="0.3539585"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67294"
                           xFract="0.39323883"
                           y3="8.01581"
                           yFract="0.89360039"
                           z3="8.11017"
                           zFract="0.34397803"/>
                     <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="6.2246"
                           xFract="0.56777853"
                           y3="0.61082"
                           yFract="0.06809405"
                           z3="5.73684"
                           zFract="0.25150836"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52548"
                           xFract="0.5697603"
                           y3="2.83961"
                           yFract="0.31655898"
                           z3="5.82435"
                           zFract="0.24815839"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82386"
                           xFract="0.8185761"
                           y3="0.61908"
                           yFract="0.06901488"
                           z3="5.8345"
                           zFract="0.248599"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08844"
                           xFract="0.81641533"
                           y3="2.85928"
                           yFract="0.31875178"
                           z3="6.00995"
                           zFract="0.24948105"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39002"
                           xFract="0.64226955"
                           y3="1.29807"
                           yFract="0.1447085"
                           z3="7.88174"
                           zFract="0.3481289"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6834"
                           xFract="0.6419015"
                           y3="3.55612"
                           yFract="0.39643532"
                           z3="8.03678"
                           zFract="0.34793572"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00937"
                           xFract="0.89404898"
                           y3="1.32362"
                           yFract="0.14755681"
                           z3="8.05116"
                           zFract="0.34851615"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26734"
                           xFract="0.89265531"
                           y3="3.5385"
                           yFract="0.39447105"
                           z3="8.11421"
                           zFract="0.34415995"/>
                     <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="8.81242"
                           xFract="0.56706436"
                           y3="5.12837"
                           yFract="0.57170934"
                           z3="6.01923"
                           zFract="0.24981094"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11497"
                           xFract="0.56996"
                           y3="7.34361"
                           yFract="0.81866371"
                           z3="6.15158"
                           zFract="0.24859297"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40542"
                           xFract="0.81857956"
                           y3="5.11281"
                           yFract="0.56997472"
                           z3="6.14705"
                           zFract="0.24838146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69211"
                           xFract="0.81867155"
                           y3="7.35093"
                           yFract="0.81947975"
                           z3="6.33704"
                           zFract="0.24988874"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95002"
                           xFract="0.6416294"
                           y3="5.76586"
                           yFract="0.64277656"
                           z3="8.19955"
                           zFract="0.3482649"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23885"
                           xFract="0.6405111"
                           y3="8.0295"
                           yFract="0.89512655"
                           z3="8.36652"
                           zFract="0.348638"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58919"
                           xFract="0.89660527"
                           y3="5.76835"
                           yFract="0.64305414"
                           z3="8.37642"
                           zFract="0.34898473"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8694"
                           xFract="0.89494359"
                           y3="8.02677"
                           yFract="0.89482221"
                           z3="8.50285"
                           zFract="0.34747998"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38765"
                           xFract="0.21659163"
                           y3="1.99661"
                           yFract="0.22258156"
                           z3="9.74874"
                           zFract="0.44653943"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.59364"
                           xFract="0.80159189"
                           y3="0.52418"
                           yFract="0.05843545"
                           z3="9.9974"
                           zFract="0.44570083"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.11775"
                           xFract="0.71896479"
                           y3="6.40591"
                           yFract="0.71412916"
                           z3="10.36895"
                           zFract="0.44611277"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99629"
                           xFract="0.21590866"
                           y3="6.54984"
                           yFract="0.73017444"
                           z3="8.94331"
                           zFract="0.39343208"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.3536"
                           xFract="0.47843182"
                           y3="4.18505"
                           yFract="0.46654828"
                           z3="8.93639"
                           zFract="0.39313873"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
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                  <formula concise="H2Br3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.66">
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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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                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61372"
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                           z3="5.40873"
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                           y3="2.85903"
                           yFract="0.31872391"
                           z3="5.51509"
                           zFract="0.24843611"/>
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                           y3="0.63262"
                           yFract="0.07052431"
                           z3="5.51446"
                           zFract="0.24841512"/>
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                           y3="2.86967"
                           yFract="0.31991006"
                           z3="5.70063"
                           zFract="0.24971228"/>
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                           yFract="0.14277321"
                           z3="7.58003"
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                           xFract="0.1432537"
                           y3="3.57095"
                           yFract="0.39808857"
                           z3="7.74031"
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                           xFract="0.394818"
                           y3="1.28968"
                           yFract="0.14377319"
                           z3="7.73698"
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                           xFract="0.39573489"
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                           yFract="0.39466503"
                           z3="7.85729"
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                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.99343384"
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                           z3="5.82349"
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                           yFract="0.56884877"
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                           z3="5.98592"
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                     <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="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <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="1.06808"
                           xFract="0.06913769"
                           y3="0.61421"
                           yFract="0.06847197"
                           z3="5.40885"
                           zFract="0.25091731"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36392"
                           xFract="0.06976098"
                           y3="2.85869"
                           yFract="0.31868601"
                           z3="5.51545"
                           zFract="0.24845576"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65015"
                           xFract="0.31768496"
                           y3="0.63307"
                           yFract="0.07057448"
                           z3="5.51482"
                           zFract="0.24843166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94777"
                           xFract="0.31897454"
                           y3="2.86865"
                           yFract="0.31979635"
                           z3="5.70095"
                           zFract="0.24972965"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21118"
                           xFract="0.1426462"
                           y3="1.2803"
                           yFract="0.14272751"
                           z3="7.5781"
                           zFract="0.34878568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53185"
                           xFract="0.14303583"
                           y3="3.57221"
                           yFract="0.39822903"
                           z3="7.73979"
                           zFract="0.34877075"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82493"
                           xFract="0.39487553"
                           y3="1.2880"
                           yFract="0.1435859"
                           z3="7.73743"
                           zFract="0.34874316"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12588"
                           xFract="0.39556908"
                           y3="3.54011"
                           yFract="0.39465053"
                           z3="7.85875"
                           zFract="0.34694817"/>
                     <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="3.63507"
                           xFract="0.06829639"
                           y3="5.09779"
                           yFract="0.56830029"
                           z3="5.7402"
                           zFract="0.25164517"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91358"
                           xFract="0.06618217"
                           y3="7.3614"
                           yFract="0.82064694"
                           z3="5.82278"
                           zFract="0.24806915"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22476"
                           xFract="0.318376"
                           y3="5.10232"
                           yFract="0.56880529"
                           z3="5.80232"
                           zFract="0.24709395"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51559"
                           xFract="0.3198422"
                           y3="7.3229"
                           yFract="0.81635497"
                           z3="5.98623"
                           zFract="0.24833192"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80889"
                           xFract="0.14270534"
                           y3="5.80114"
                           yFract="0.64670956"
                           z3="7.88131"
                           zFract="0.34803589"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12122"
                           xFract="0.14721773"
                           y3="8.00429"
                           yFract="0.89231615"
                           z3="8.03482"
                           zFract="0.34780757"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36492"
                           xFract="0.39154923"
                           y3="5.76933"
                           yFract="0.64316339"
                           z3="8.16088"
                           zFract="0.35389517"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67274"
                           xFract="0.39319729"
                           y3="8.01621"
                           yFract="0.89364499"
                           z3="8.1093"
                           zFract="0.34393692"/>
                     <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="6.2248"
                           xFract="0.56781508"
                           y3="0.61051"
                           yFract="0.06805949"
                           z3="5.7374"
                           zFract="0.25153471"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52459"
                           xFract="0.56973868"
                           y3="2.83845"
                           yFract="0.31642966"
                           z3="5.82347"
                           zFract="0.24812141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82388"
                           xFract="0.81859636"
                           y3="0.61875"
                           yFract="0.06897809"
                           z3="5.83596"
                           zFract="0.24866833"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08716"
                           xFract="0.81628327"
                           y3="2.85943"
                           yFract="0.31876851"
                           z3="6.00728"
                           zFract="0.24935861"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39085"
                           xFract="0.6424664"
                           y3="1.29597"
                           yFract="0.1444744"
                           z3="7.88441"
                           zFract="0.3482559"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68272"
                           xFract="0.64182299"
                           y3="3.55635"
                           yFract="0.39646096"
                           z3="8.03646"
                           zFract="0.34792221"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01089"
                           xFract="0.89419258"
                           y3="1.32368"
                           yFract="0.1475635"
                           z3="8.04877"
                           zFract="0.34839897"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26723"
                           xFract="0.89249474"
                           y3="3.5412"
                           yFract="0.39477205"
                           z3="8.11359"
                           zFract="0.34412652"/>
                     <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="8.81098"
                           xFract="0.56702234"
                           y3="5.12662"
                           yFract="0.57151425"
                           z3="6.01856"
                           zFract="0.24978643"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11585"
                           xFract="0.56997621"
                           y3="7.34485"
                           yFract="0.81880195"
                           z3="6.15192"
                           zFract="0.24860439"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4044"
                           xFract="0.81847485"
                           y3="5.11292"
                           yFract="0.56998698"
                           z3="6.14694"
                           zFract="0.24837903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69187"
                           xFract="0.81864224"
                           y3="7.35104"
                           yFract="0.81949201"
                           z3="6.33701"
                           zFract="0.24988784"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94918"
                           xFract="0.64155098"
                           y3="5.76581"
                           yFract="0.64277098"
                           z3="8.19863"
                           zFract="0.34822403"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23889"
                           xFract="0.6406649"
                           y3="8.0268"
                           yFract="0.89482556"
                           z3="8.36753"
                           zFract="0.34869002"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58648"
                           xFract="0.89641716"
                           y3="5.76702"
                           yFract="0.64290588"
                           z3="8.37703"
                           zFract="0.34902354"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86939"
                           xFract="0.89489042"
                           y3="8.02771"
                           yFract="0.894927"
                           z3="8.50097"
                           zFract="0.3473898"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38694"
                           xFract="0.21684896"
                           y3="1.99074"
                           yFract="0.22192717"
                           z3="9.74532"
                           zFract="0.44639003"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.60767"
                           xFract="0.80294088"
                           y3="0.52431"
                           yFract="0.05844994"
                           z3="9.9987"
                           zFract="0.44572142"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.11214"
                           xFract="0.71855966"
                           y3="6.40344"
                           yFract="0.71385381"
                           z3="10.36678"
                           zFract="0.44603077"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99429"
                           xFract="0.21568868"
                           y3="6.55032"
                           yFract="0.73022795"
                           z3="8.94064"
                           zFract="0.39331116"/>
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                           id="a69"
                           x3="7.35374"
                           xFract="0.47844035"
                           y3="4.18514"
                           yFract="0.46655831"
                           z3="8.9356"
                           zFract="0.39310093"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 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.68">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06818"
                           xFract="0.06913791"
                           y3="0.61438"
                           yFract="0.06849092"
                           z3="5.40889"
                           zFract="0.25091862"/>
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                           x3="2.36366"
                           xFract="0.06974251"
                           y3="2.85857"
                           yFract="0.31867263"
                           z3="5.51558"
                           zFract="0.24846284"/>
                     <atom elementType="Cu"
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                           x3="3.65011"
                           xFract="0.31767221"
                           y3="0.63323"
                           yFract="0.07059231"
                           z3="5.51494"
                           zFract="0.24843716"/>
                     <atom elementType="Cu"
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                           x3="4.9477"
                           xFract="0.31898777"
                           y3="2.86829"
                           yFract="0.31975622"
                           z3="5.70106"
                           zFract="0.24973564"/>
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                           x3="2.21119"
                           xFract="0.14265494"
                           y3="1.28016"
                           yFract="0.1427119"
                           z3="7.57742"
                           zFract="0.34875383"/>
                     <atom elementType="Cu"
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                           x3="3.53131"
                           xFract="0.1429592"
                           y3="3.57265"
                           yFract="0.39827808"
                           z3="7.73961"
                           zFract="0.34876308"/>
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                           x3="4.8248"
                           xFract="0.39489572"
                           y3="1.28741"
                           yFract="0.14352013"
                           z3="7.7376"
                           zFract="0.34875254"/>
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                           xFract="0.39550943"
                           y3="3.54007"
                           yFract="0.39464607"
                           z3="7.85926"
                           zFract="0.34697413"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.09775"
                           yFract="0.56829583"
                           z3="5.74066"
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                           xFract="0.06620694"
                           y3="7.36125"
                           yFract="0.82063022"
                           z3="5.82253"
                           zFract="0.24805712"/>
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                           xFract="0.31835188"
                           y3="5.10218"
                           yFract="0.56878969"
                           z3="5.80224"
                           zFract="0.24709137"/>
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                           xFract="0.31982602"
                           y3="7.3230"
                           yFract="0.81636612"
                           z3="5.98634"
                           zFract="0.24833725"/>
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                           xFract="0.14272866"
                           y3="5.80025"
                           yFract="0.64661035"
                           z3="7.88116"
                           zFract="0.34803108"/>
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                           xFract="0.14717857"
                           y3="8.00503"
                           yFract="0.89239864"
                           z3="8.03458"
                           zFract="0.34779496"/>
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                           xFract="0.39152229"
                           y3="5.76938"
                           yFract="0.64316897"
                           z3="8.16073"
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                           xFract="0.39319729"
                           y3="8.01621"
                           yFract="0.89364499"
                           z3="8.10898"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <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="1.06909"
                           xFract="0.069212"
                           y3="0.61463"
                           yFract="0.06851879"
                           z3="5.40735"
                           zFract="0.25084297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36272"
                           xFract="0.06967886"
                           y3="2.85808"
                           yFract="0.31861801"
                           z3="5.51556"
                           zFract="0.24846543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65023"
                           xFract="0.31766659"
                           y3="0.63354"
                           yFract="0.07062687"
                           z3="5.51463"
                           zFract="0.24842168"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94723"
                           xFract="0.31899398"
                           y3="2.86736"
                           yFract="0.31965254"
                           z3="5.70142"
                           zFract="0.24975552"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21135"
                           xFract="0.1426493"
                           y3="1.28054"
                           yFract="0.14275426"
                           z3="7.57621"
                           zFract="0.34869568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52931"
                           xFract="0.1427531"
                           y3="3.57288"
                           yFract="0.39830372"
                           z3="7.73937"
                           zFract="0.34875716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82522"
                           xFract="0.39502295"
                           y3="1.28585"
                           yFract="0.14334622"
                           z3="7.73747"
                           zFract="0.3487478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12477"
                           xFract="0.39549399"
                           y3="3.53953"
                           yFract="0.39458588"
                           z3="7.85999"
                           zFract="0.34701081"/>
                     <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="3.63373"
                           xFract="0.06816519"
                           y3="5.09782"
                           yFract="0.56830364"
                           z3="5.74049"
                           zFract="0.25166266"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91368"
                           xFract="0.06621461"
                           y3="7.36099"
                           yFract="0.82060123"
                           z3="5.82243"
                           zFract="0.24805304"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22332"
                           xFract="0.31829734"
                           y3="5.10123"
                           yFract="0.56868378"
                           z3="5.80188"
                           zFract="0.24707918"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51551"
                           xFract="0.31987723"
                           y3="7.32213"
                           yFract="0.81626913"
                           z3="5.98665"
                           zFract="0.24835324"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80842"
                           xFract="0.14270822"
                           y3="5.80027"
                           yFract="0.64661258"
                           z3="7.88198"
                           zFract="0.34807028"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12055"
                           xFract="0.14712409"
                           y3="8.00481"
                           yFract="0.89237412"
                           z3="8.03533"
                           zFract="0.34783268"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3635"
                           xFract="0.39140252"
                           y3="5.7695"
                           yFract="0.64318235"
                           z3="8.16107"
                           zFract="0.35390794"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67252"
                           xFract="0.39322822"
                           y3="8.01527"
                           yFract="0.8935402"
                           z3="8.10819"
                           zFract="0.34388679"/>
                     <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="6.22365"
                           xFract="0.56773002"
                           y3="0.61004"
                           yFract="0.0680071"
                           z3="5.73772"
                           zFract="0.2515539"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52324"
                           xFract="0.56960097"
                           y3="2.83858"
                           yFract="0.31644415"
                           z3="5.82372"
                           zFract="0.24813687"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82389"
                           xFract="0.8186162"
                           y3="0.61841"
                           yFract="0.06894018"
                           z3="5.83725"
                           zFract="0.24872969"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08707"
                           xFract="0.81622959"
                           y3="2.86024"
                           yFract="0.3188588"
                           z3="6.00704"
                           zFract="0.2493462"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39087"
                           xFract="0.64252942"
                           y3="1.29487"
                           yFract="0.14435177"
                           z3="7.88512"
                           zFract="0.34829116"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6837"
                           xFract="0.64190273"
                           y3="3.55662"
                           yFract="0.39649106"
                           z3="8.03592"
                           zFract="0.34789347"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01225"
                           xFract="0.89429794"
                           y3="1.32415"
                           yFract="0.14761589"
                           z3="8.04607"
                           zFract="0.34826696"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.8924946"
                           y3="3.54169"
                           yFract="0.39482667"
                           z3="8.11329"
                           zFract="0.34411075"/>
                     <atom elementType="Cu"
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                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
                           x3="8.81078"
                           xFract="0.56700856"
                           y3="5.12652"
                           yFract="0.5715031"
                           z3="6.01898"
                           zFract="0.24980698"/>
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                           id="a58"
                           x3="10.11507"
                           xFract="0.5698836"
                           y3="7.34516"
                           yFract="0.81883651"
                           z3="6.15162"
                           zFract="0.24859198"/>
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                           xFract="0.81838829"
                           y3="5.11333"
                           yFract="0.57003269"
                           z3="6.1454"
                           zFract="0.24830764"/>
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                           x3="12.69138"
                           xFract="0.81859543"
                           y3="7.35103"
                           yFract="0.81949089"
                           z3="6.3375"
                           zFract="0.24991237"/>
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                           xFract="0.64143791"
                           y3="5.76574"
                           yFract="0.64276318"
                           z3="8.19727"
                           zFract="0.34816351"/>
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                           x3="11.23886"
                           xFract="0.64069921"
                           y3="8.02613"
                           yFract="0.89475087"
                           z3="8.36779"
                           zFract="0.34870348"/>
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                           x3="12.58567"
                           xFract="0.89643049"
                           y3="5.76537"
                           yFract="0.64272193"
                           z3="8.37677"
                           zFract="0.34901637"/>
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                           xFract="0.89490106"
                           y3="8.02677"
                           yFract="0.89482221"
                           z3="8.50091"
                           zFract="0.34738978"/>
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                           xFract="0.21729448"
                           y3="1.98639"
                           yFract="0.22144224"
                           z3="9.74247"
                           zFract="0.44625684"/>
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                           xFract="0.80417551"
                           y3="0.52072"
                           yFract="0.05804973"
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                           xFract="0.71798132"
                           y3="6.40254"
                           yFract="0.71375348"
                           z3="10.36542"
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                           xFract="0.21555051"
                           y3="6.55011"
                           yFract="0.73020454"
                           z3="8.93733"
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                           y3="4.18508"
                           yFract="0.46655162"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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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="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="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.70">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06958"
                           xFract="0.06925214"
                           y3="0.61476"
                           yFract="0.06853328"
                           z3="5.40653"
                           zFract="0.25080267"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36221"
                           xFract="0.06964455"
                           y3="2.85781"
                           yFract="0.31858791"
                           z3="5.51555"
                           zFract="0.24846688"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65029"
                           xFract="0.31766351"
                           y3="0.6337"
                           yFract="0.07064471"
                           z3="5.51447"
                           zFract="0.2484137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94698"
                           xFract="0.31899702"
                           y3="2.86687"
                           yFract="0.31959791"
                           z3="5.70162"
                           zFract="0.24976649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21144"
                           xFract="0.1426469"
                           y3="1.28074"
                           yFract="0.14277656"
                           z3="7.57557"
                           zFract="0.34866491"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52824"
                           xFract="0.14264245"
                           y3="3.57301"
                           yFract="0.39831822"
                           z3="7.73925"
                           zFract="0.34875437"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82545"
                           xFract="0.39509183"
                           y3="1.28501"
                           yFract="0.14325258"
                           z3="7.73741"
                           zFract="0.34874571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12452"
                           xFract="0.39548537"
                           y3="3.53925"
                           yFract="0.39455466"
                           z3="7.86038"
                           zFract="0.34703038"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63315"
                           xFract="0.0681069"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.74039"
                           zFract="0.25165955"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91364"
                           xFract="0.06621852"
                           y3="7.36085"
                           yFract="0.82058563"
                           z3="5.82237"
                           zFract="0.24805056"/>
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                           id="a27"
                           x3="6.22273"
                           xFract="0.31826862"
                           y3="5.10072"
                           yFract="0.56862693"
                           z3="5.80169"
                           zFract="0.24707278"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51552"
                           xFract="0.31990374"
                           y3="7.32167"
                           yFract="0.81621785"
                           z3="5.98681"
                           zFract="0.24836152"/>
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                           id="a29"
                           x3="4.80832"
                           xFract="0.142698"
                           y3="5.80028"
                           yFract="0.64661369"
                           z3="7.88241"
                           zFract="0.34809083"/>
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                           x3="6.12019"
                           xFract="0.14709596"
                           y3="8.00469"
                           yFract="0.89236074"
                           z3="8.03572"
                           zFract="0.34785231"/>
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                           x3="7.36289"
                           xFract="0.39134023"
                           y3="5.76956"
                           yFract="0.64318903"
                           z3="8.16126"
                           zFract="0.35391856"/>
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                           id="a32"
                           x3="8.6724"
                           xFract="0.39324383"
                           y3="8.01478"
                           yFract="0.89348557"
                           z3="8.10777"
                           zFract="0.34386815"/>
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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="6.22316"
                           xFract="0.5676932"
                           y3="0.60985"
                           yFract="0.06798592"
                           z3="5.73792"
                           zFract="0.25156506"/>
                     <atom elementType="Cu"
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                           x3="7.52264"
                           xFract="0.56953686"
                           y3="2.83869"
                           yFract="0.31645642"
                           z3="5.82405"
                           zFract="0.24815398"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="H2Br3Cu64">
                     <atomArray count="2 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.72">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06924"
                           xFract="0.06922428"
                           y3="0.61467"
                           yFract="0.06852325"
                           z3="5.40711"
                           zFract="0.25083115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36257"
                           xFract="0.0696688"
                           y3="2.8580"
                           yFract="0.31860909"
                           z3="5.51556"
                           zFract="0.248466"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65025"
                           xFract="0.31766631"
                           y3="0.63358"
                           yFract="0.07063133"
                           z3="5.51459"
                           zFract="0.24841967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94716"
                           xFract="0.31899499"
                           y3="2.86722"
                           yFract="0.31963693"
                           z3="5.70148"
                           zFract="0.24975878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21138"
                           xFract="0.14264887"
                           y3="1.2806"
                           yFract="0.14276095"
                           z3="7.57603"
                           zFract="0.348687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5290"
                           xFract="0.14272091"
                           y3="3.57292"
                           yFract="0.39830818"
                           z3="7.73934"
                           zFract="0.34875657"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82529"
                           xFract="0.39504305"
                           y3="1.28561"
                           yFract="0.14331947"
                           z3="7.73745"
                           zFract="0.34874706"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1247"
                           xFract="0.39549166"
                           y3="3.53945"
                           yFract="0.39457696"
                           z3="7.86011"
                           zFract="0.3470168"/>
                     <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="3.63356"
                           xFract="0.0681482"
                           y3="5.09783"
                           yFract="0.56830475"
                           z3="5.74046"
                           zFract="0.25166172"/>
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                           id="a26"
                           x3="4.91367"
                           xFract="0.06621586"
                           y3="7.36095"
                           yFract="0.82059677"
                           z3="5.82241"
                           zFract="0.2480522"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22315"
                           xFract="0.31828923"
                           y3="5.10108"
                           yFract="0.56866706"
                           z3="5.80182"
                           zFract="0.2470771"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51551"
                           xFract="0.31988445"
                           y3="7.3220"
                           yFract="0.81625464"
                           z3="5.98669"
                           zFract="0.24835534"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80839"
                           xFract="0.14270532"
                           y3="5.80027"
                           yFract="0.64661258"
                           z3="7.8821"
                           zFract="0.34807603"/>
                     <atom elementType="Cu"
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                           x3="6.12045"
                           xFract="0.14711609"
                           y3="8.00478"
                           yFract="0.89237077"
                           z3="8.03544"
                           zFract="0.34783821"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36332"
                           xFract="0.39138457"
                           y3="5.76951"
                           yFract="0.64318346"
                           z3="8.16113"
                           zFract="0.35391127"/>
                     <atom elementType="Cu"
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                           x3="8.67248"
                           xFract="0.39323213"
                           y3="8.01513"
                           yFract="0.89352459"
                           z3="8.10807"
                           zFract="0.34388148"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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="6.22351"
                           xFract="0.56771981"
                           y3="0.60998"
                           yFract="0.06800041"
                           z3="5.73778"
                           zFract="0.25155723"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52307"
                           xFract="0.56958287"
                           y3="2.83861"
                           yFract="0.3164475"
                           z3="5.82381"
                           zFract="0.24814156"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82388"
                           xFract="0.81861746"
                           y3="0.61837"
                           yFract="0.06893573"
                           z3="5.83736"
                           zFract="0.24873498"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08709"
                           xFract="0.81622542"
                           y3="2.86035"
                           yFract="0.31887107"
                           z3="6.00708"
                           zFract="0.24934784"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39085"
                           xFract="0.64253248"
                           y3="1.29478"
                           yFract="0.14434173"
                           z3="7.88518"
                           zFract="0.3482942"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68383"
                           xFract="0.6419153"
                           y3="3.55662"
                           yFract="0.39649106"
                           z3="8.03584"
                           zFract="0.34788932"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0124"
                           xFract="0.89430633"
                           y3="1.32426"
                           yFract="0.14762816"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 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.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06958"
                           xFract="0.0693421"
                           y3="0.61314"
                           yFract="0.06835269"
                           z3="5.40554"
                           zFract="0.2507587"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36247"
                           xFract="0.06964192"
                           y3="2.85831"
                           yFract="0.31864365"
                           z3="5.51443"
                           zFract="0.24841249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65025"
                           xFract="0.31770462"
                           y3="0.63289"
                           yFract="0.07055441"
                           z3="5.51372"
                           zFract="0.2483798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9461"
                           xFract="0.31887198"
                           y3="2.86759"
                           yFract="0.31967818"
                           z3="5.70157"
                           zFract="0.24976547"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21168"
                           xFract="0.14269231"
                           y3="1.28034"
                           yFract="0.14273197"
                           z3="7.57562"
                           zFract="0.34866724"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52919"
                           xFract="0.14280314"
                           y3="3.57177"
                           yFract="0.39817998"
                           z3="7.73929"
                           zFract="0.34875558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82617"
                           xFract="0.39513644"
                           y3="1.28546"
                           yFract="0.14330274"
                           z3="7.73668"
                           zFract="0.34870846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12554"
                           xFract="0.39561784"
                           y3="3.53864"
                           yFract="0.39448666"
                           z3="7.85991"
                           zFract="0.3470063"/>
                     <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="3.6334"
                           xFract="0.06815495"
                           y3="5.09743"
                           yFract="0.56826016"
                           z3="5.73913"
                           zFract="0.25160014"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91326"
                           xFract="0.06617679"
                           y3="7.36094"
                           yFract="0.82059566"
                           z3="5.82299"
                           zFract="0.24808074"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2227"
                           xFract="0.31828627"
                           y3="5.10035"
                           yFract="0.56858568"
                           z3="5.80195"
                           zFract="0.24708574"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51467"
                           xFract="0.31985156"
                           y3="7.32113"
                           yFract="0.81615765"
                           z3="5.98635"
                           zFract="0.24834319"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80691"
                           xFract="0.14253394"
                           y3="5.80078"
                           yFract="0.64666943"
                           z3="7.88185"
                           zFract="0.34806766"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12022"
                           xFract="0.14708608"
                           y3="8.00492"
                           yFract="0.89238638"
                           z3="8.0353"
                           zFract="0.34783204"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36365"
                           xFract="0.39148922"
                           y3="5.7682"
                           yFract="0.64303742"
                           z3="8.16112"
                           zFract="0.35391203"/>
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                           id="a32"
                           x3="8.6716"
                           xFract="0.39318816"
                           y3="8.01439"
                           yFract="0.89344209"
                           z3="8.10801"
                           zFract="0.34388243"/>
                     <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="6.22384"
                           xFract="0.56778059"
                           y3="0.60946"
                           yFract="0.06794244"
                           z3="5.73803"
                           zFract="0.25156893"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52302"
                           xFract="0.56958414"
                           y3="2.8385"
                           yFract="0.31643523"
                           z3="5.8251"
                           zFract="0.24820271"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82345"
                           xFract="0.81857145"
                           y3="0.61845"
                           yFract="0.06894464"
                           z3="5.83623"
                           zFract="0.2486828"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08711"
                           xFract="0.81621847"
                           y3="2.86051"
                           yFract="0.3188889"
                           z3="6.00748"
                           zFract="0.24936638"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39185"
                           xFract="0.64262582"
                           y3="1.29484"
                           yFract="0.14434842"
                           z3="7.88599"
                           zFract="0.3483294"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68267"
                           xFract="0.64185814"
                           y3="3.55563"
                           yFract="0.3963807"
                           z3="8.03579"
                           zFract="0.34789196"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0116"
                           xFract="0.89420401"
                           y3="1.32471"
                           yFract="0.14767832"
                           z3="8.04572"
                           zFract="0.3482514"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26677"
                           xFract="0.89248193"
                           y3="3.54063"
                           yFract="0.3947085"
                           z3="8.11297"
                           zFract="0.34409957"/>
                     <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"/>
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                  <formula concise="H2Br3Cu64">
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06919"
                           xFract="0.06932495"
                           y3="0.61277"
                           yFract="0.06831144"
                           z3="5.40558"
                           zFract="0.25076233"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36234"
                           xFract="0.06963047"
                           y3="2.85829"
                           yFract="0.31864142"
                           z3="5.51412"
                           zFract="0.24839828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65014"
                           xFract="0.3177262"
                           y3="0.63231"
                           yFract="0.07048975"
                           z3="5.51361"
                           zFract="0.2483759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94586"
                           xFract="0.318846"
                           y3="2.86764"
                           yFract="0.31968375"
                           z3="5.70136"
                           zFract="0.24975618"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21182"
                           xFract="0.14271806"
                           y3="1.28012"
                           yFract="0.14270744"
                           z3="7.57544"
                           zFract="0.34865872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52953"
                           xFract="0.1428671"
                           y3="3.57121"
                           yFract="0.39811755"
                           z3="7.73939"
                           zFract="0.34876025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82648"
                           xFract="0.39515752"
                           y3="1.28562"
                           yFract="0.14332058"
                           z3="7.73633"
                           zFract="0.3486908"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12543"
                           xFract="0.39562553"
                           y3="3.53831"
                           yFract="0.39444987"
                           z3="7.8596"
                           zFract="0.34699255"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63325"
                           xFract="0.06814545"
                           y3="5.09734"
                           yFract="0.56825012"
                           z3="5.73898"
                           zFract="0.25159365"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91271"
                           xFract="0.06612584"
                           y3="7.3609"
                           yFract="0.8205912"
                           z3="5.82325"
                           zFract="0.24809465"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22264"
                           xFract="0.3182888"
                           y3="5.1002"
                           yFract="0.56856896"
                           z3="5.80228"
                           zFract="0.24710173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51409"
                           xFract="0.31981327"
                           y3="7.32081"
                           yFract="0.81612198"
                           z3="5.9864"
                           zFract="0.24834775"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8066"
                           xFract="0.14253173"
                           y3="5.80028"
                           yFract="0.64661369"
                           z3="7.88141"
                           zFract="0.34804864"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12032"
                           xFract="0.14711685"
                           y3="8.00454"
                           yFract="0.89234402"
                           z3="8.03501"
                           zFract="0.34781871"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36325"
                           xFract="0.39145499"
                           y3="5.76812"
                           yFract="0.6430285"
                           z3="8.16085"
                           zFract="0.35390059"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67138"
                           xFract="0.393173"
                           y3="8.01428"
                           yFract="0.89342983"
                           z3="8.10791"
                           zFract="0.34387853"/>
                     <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="6.22409"
                           xFract="0.56780031"
                           y3="0.60954"
                           yFract="0.06795136"
                           z3="5.73775"
                           zFract="0.25155488"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5232"
                           xFract="0.56961765"
                           y3="2.83821"
                           yFract="0.31640291"
                           z3="5.82507"
                           zFract="0.24820126"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82346"
                           xFract="0.81857686"
                           y3="0.61837"
                           yFract="0.06893573"
                           z3="5.83602"
                           zFract="0.24867301"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08698"
                           xFract="0.81622145"
                           y3="2.86023"
                           yFract="0.31885769"
                           z3="6.00744"
                           zFract="0.24936533"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39254"
                           xFract="0.64270307"
                           y3="1.29465"
                           yFract="0.14432724"
                           z3="7.88637"
                           zFract="0.34834564"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6824"
                           xFract="0.64185759"
                           y3="3.55517"
                           yFract="0.39632942"
                           z3="8.0358"
                           zFract="0.34789398"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01147"
                           xFract="0.89421144"
                           y3="1.32435"
                           yFract="0.14763819"
                           z3="8.04557"
                           zFract="0.3482453"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26677"
                           xFract="0.89248026"
                           y3="3.54066"
                           yFract="0.39471185"
                           z3="8.1129"
                           zFract="0.34409622"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81003"
                           xFract="0.56690053"
                           y3="5.12716"
                           yFract="0.57157445"
                           z3="6.01794"
                           zFract="0.24975904"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11415"
                           xFract="0.56984409"
                           y3="7.34427"
                           yFract="0.81873729"
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                  <formula concise="H2Br3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.6318"
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                           z3="5.51382"
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                           yFract="0.31965588"
                           z3="5.70082"
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                           z3="7.73616"
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                           yFract="0.39442089"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06842"
                           xFract="0.06924219"
                           y3="0.61292"
                           yFract="0.06832816"
                           z3="5.40647"
                           zFract="0.25080626"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3620"
                           xFract="0.06963036"
                           y3="2.8577"
                           yFract="0.31857565"
                           z3="5.51433"
                           zFract="0.24841015"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64972"
                           xFract="0.31772336"
                           y3="0.63163"
                           yFract="0.07041395"
                           z3="5.51389"
                           zFract="0.24839145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94593"
                           xFract="0.31887109"
                           y3="2.86731"
                           yFract="0.31964697"
                           z3="5.70065"
                           zFract="0.24972305"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21221"
                           xFract="0.14276353"
                           y3="1.27998"
                           yFract="0.14269183"
                           z3="7.57573"
                           zFract="0.3486715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52956"
                           xFract="0.14289443"
                           y3="3.57077"
                           yFract="0.3980685"
                           z3="7.73957"
                           zFract="0.34876939"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82654"
                           xFract="0.39515666"
                           y3="1.28574"
                           yFract="0.14333396"
                           z3="7.7361"
                           zFract="0.34867958"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1250"
                           xFract="0.39560285"
                           y3="3.53797"
                           yFract="0.39441197"
                           z3="7.8594"
                           zFract="0.34698493"/>
                     <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="3.63271"
                           xFract="0.06809936"
                           y3="5.09723"
                           yFract="0.56823786"
                           z3="5.73972"
                           zFract="0.25163028"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91162"
                           xFract="0.06603658"
                           y3="7.36061"
                           yFract="0.82055887"
                           z3="5.82339"
                           zFract="0.24810488"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22247"
                           xFract="0.31827514"
                           y3="5.10015"
                           yFract="0.56856338"
                           z3="5.8023"
                           zFract="0.24710324"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51343"
                           xFract="0.31976057"
                           y3="7.32061"
                           yFract="0.81609968"
                           z3="5.98652"
                           zFract="0.24835565"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80664"
                           xFract="0.14259724"
                           y3="5.79917"
                           yFract="0.64648995"
                           z3="7.88085"
                           zFract="0.34802398"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.12007"
                           xFract="0.14715599"
                           y3="8.0034"
                           yFract="0.89221693"
                           z3="8.03508"
                           zFract="0.34782464"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36233"
                           xFract="0.39135551"
                           y3="5.76831"
                           yFract="0.64304968"
                           z3="8.16039"
                           zFract="0.35388124"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67158"
                           xFract="0.39318345"
                           y3="8.01444"
                           yFract="0.89344767"
                           z3="8.10757"
                           zFract="0.34386166"/>
                     <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="6.22425"
                           xFract="0.56780745"
                           y3="0.60969"
                           yFract="0.06796808"
                           z3="5.73747"
                           zFract="0.25154096"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52337"
                           xFract="0.56967018"
                           y3="2.83756"
                           yFract="0.31633044"
                           z3="5.82418"
                           zFract="0.24815989"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82357"
                           xFract="0.81861748"
                           y3="0.61783"
                           yFract="0.06887553"
                           z3="5.83651"
                           zFract="0.24869669"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08682"
                           xFract="0.81624208"
                           y3="2.85958"
                           yFract="0.31878523"
                           z3="6.00713"
                           zFract="0.24935227"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39291"
                           xFract="0.64276937"
                           y3="1.2941"
                           yFract="0.14426593"
                           z3="7.88666"
                           zFract="0.34835917"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68236"
                           xFract="0.64185983"
                           y3="3.55506"
                           yFract="0.39631716"
                           z3="8.03581"
                           zFract="0.34789475"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0120"
                           xFract="0.89431431"
                           y3="1.32342"
                           yFract="0.14753451"
                           z3="8.0452"
                           zFract="0.34822788"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26733"
                           xFract="0.8925294"
                           y3="3.54075"
                           yFract="0.39472188"
                           z3="8.11294"
                           zFract="0.34409634"/>
                     <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="8.80941"
                           xFract="0.5669039"
                           y3="5.12602"
                           yFract="0.57144736"
                           z3="6.01769"
                           zFract="0.24975094"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11408"
                           xFract="0.56984177"
                           y3="7.34419"
                           yFract="0.81872837"
                           z3="6.15043"
                           zFract="0.24854035"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40367"
                           xFract="0.81839929"
                           y3="5.11301"
                           yFract="0.56999701"
                           z3="6.14599"
                           zFract="0.24833619"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69132"
                           xFract="0.81860796"
                           y3="7.3507"
                           yFract="0.81945411"
                           z3="6.33775"
                           zFract="0.24992488"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94717"
                           xFract="0.64144498"
                           y3="5.76422"
                           yFract="0.64259373"
                           z3="8.19515"
                           zFract="0.3480684"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23842"
                           xFract="0.64065557"
                           y3="8.02615"
                           yFract="0.89475309"
                           z3="8.36676"
                           zFract="0.34865616"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58386"
                           xFract="0.89624109"
                           y3="5.76563"
                           yFract="0.64275092"
                           z3="8.37739"
                           zFract="0.34905039"/>
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                  <formula concise="H2Br3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.79">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.43209"
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                           yFract="0.49343384"
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                           yFract="0.49343384"
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                           yFract="0.3185121"
                           z3="5.5146"
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                           yFract="0.0704028"
                           z3="5.5138"
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                           yFract="0.3196191"
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                           zFract="0.24970955"/>
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                           yFract="0.3980908"
                           z3="7.73929"
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                           y3="3.53757"
                           yFract="0.39436737"
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                           yFract="0.66843362"
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06844"
                           xFract="0.0692569"
                           y3="0.61269"
                           yFract="0.06830252"
                           z3="5.40681"
                           zFract="0.25082262"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36203"
                           xFract="0.06966325"
                           y3="2.85716"
                           yFract="0.31851545"
                           z3="5.51458"
                           zFract="0.24842275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64944"
                           xFract="0.31770129"
                           y3="0.63154"
                           yFract="0.07040391"
                           z3="5.51381"
                           zFract="0.24838864"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94586"
                           xFract="0.3188771"
                           y3="2.86708"
                           yFract="0.31962133"
                           z3="5.70036"
                           zFract="0.24970996"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21227"
                           xFract="0.14278543"
                           y3="1.27969"
                           yFract="0.14265951"
                           z3="7.57599"
                           zFract="0.34868407"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52943"
                           xFract="0.14287132"
                           y3="3.57096"
                           yFract="0.39808968"
                           z3="7.7393"
                           zFract="0.34875672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39519331"
                           y3="1.28555"
                           yFract="0.14331278"
                           z3="7.73575"
                           zFract="0.34866262"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12546"
                           xFract="0.39566786"
                           y3="3.5376"
                           yFract="0.39437072"
                           z3="7.85939"
                           zFract="0.34698375"/>
                     <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="3.63243"
                           xFract="0.06810228"
                           y3="5.09669"
                           yFract="0.56817766"
                           z3="5.74002"
                           zFract="0.25164614"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91143"
                           xFract="0.06602877"
                           y3="7.36042"
                           yFract="0.82053769"
                           z3="5.82334"
                           zFract="0.24810339"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22228"
                           xFract="0.31825955"
                           y3="5.1001"
                           yFract="0.56855781"
                           z3="5.80196"
                           zFract="0.24708784"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51348"
                           xFract="0.31976985"
                           y3="7.32053"
                           yFract="0.81609076"
                           z3="5.98637"
                           zFract="0.24834856"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80662"
                           xFract="0.14260586"
                           y3="5.79898"
                           yFract="0.64646877"
                           z3="7.88095"
                           zFract="0.34802907"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.1196"
                           xFract="0.14713888"
                           y3="8.00289"
                           yFract="0.89216008"
                           z3="8.0353"
                           zFract="0.34783722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36225"
                           xFract="0.39139054"
                           y3="5.76754"
                           yFract="0.64296384"
                           z3="8.16039"
                           zFract="0.35388276"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67156"
                           xFract="0.39319429"
                           y3="8.01421"
                           yFract="0.89342203"
                           z3="8.10751"
                           zFract="0.34385927"/>
                     <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="6.22416"
                           xFract="0.56780264"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.73742"
                           zFract="0.25153898"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52318"
                           xFract="0.56967236"
                           y3="2.83719"
                           yFract="0.3162892"
                           z3="5.82408"
                           zFract="0.24815634"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82343"
                           xFract="0.81862005"
                           y3="0.61754"
                           yFract="0.0688432"
                           z3="5.83679"
                           zFract="0.24871078"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0868"
                           xFract="0.81625236"
                           y3="2.85936"
                           yFract="0.3187607"
                           z3="6.00718"
                           zFract="0.24935505"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39268"
                           xFract="0.64275769"
                           y3="1.29391"
                           yFract="0.14424475"
                           z3="7.88656"
                           zFract="0.34835543"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68213"
                           xFract="0.64184315"
                           y3="3.55496"
                           yFract="0.39630601"
                           z3="8.03583"
                           zFract="0.34789653"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01234"
                           xFract="0.89436106"
                           y3="1.32317"
                           yFract="0.14750664"
                           z3="8.04541"
                           zFract="0.34823722"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26717"
                           xFract="0.89255835"
                           y3="3.53995"
                           yFract="0.3946327"
                           z3="8.11312"
                           zFract="0.34410662"/>
                     <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="8.80923"
                           xFract="0.56690927"
                           y3="5.12561"
                           yFract="0.57140166"
                           z3="6.01768"
                           zFract="0.24975167"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11399"
                           xFract="0.56985528"
                           y3="7.34379"
                           yFract="0.81868378"
                           z3="6.15038"
                           zFract="0.24853892"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40333"
                           xFract="0.81837808"
                           y3="5.1128"
                           yFract="0.5699736"
                           z3="6.14565"
                           zFract="0.2483215"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69085"
                           xFract="0.81856974"
                           y3="7.35057"
                           yFract="0.81943961"
                           z3="6.33799"
                           zFract="0.24993777"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94651"
                           xFract="0.64139618"
                           y3="5.76395"
                           yFract="0.64256363"
                           z3="8.19492"
                           zFract="0.34805992"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23772"
                           xFract="0.64059568"
                           y3="8.02601"
                           yFract="0.89473749"
                           z3="8.36639"
                           zFract="0.34864096"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5838"
                           xFract="0.89626361"
                           y3="5.76512"
                           yFract="0.64269406"
                           z3="8.37756"
                           zFract="0.34905943"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8665"
                           xFract="0.89482097"
                           y3="8.02393"
                           yFract="0.89450561"
                           z3="8.5039"
                           zFract="0.3475426"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39532"
                           xFract="0.2178928"
                           y3="1.98653"
                           yFract="0.22145784"
                           z3="9.74363"
                           zFract="0.4462932"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.62732"
                           xFract="0.80576604"
                           y3="0.50764"
                           yFract="0.05659157"
                           z3="10.00175"
                           zFract="0.44583637"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.10003"
                           xFract="0.71743626"
                           y3="6.40259"
                           yFract="0.71375905"
                           z3="10.36622"
                           zFract="0.44604073"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99135"
                           xFract="0.2155422"
                           y3="6.54784"
                           yFract="0.72995148"
                           z3="8.93815"
                           zFract="0.39320638"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.35344"
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                           y3="4.18331"
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                  <formula concise="H2Br3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="5.51467"
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                           y3="0.63158"
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                           z3="5.51358"
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                           y3="2.86696"
                           yFract="0.31960795"
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                           yFract="0.39808411"
                           z3="7.73905"
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                           z3="7.73541"
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                           yFract="0.91843362"
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                     <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="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06881"
                           xFract="0.06931987"
                           y3="0.6122"
                           yFract="0.0682479"
                           z3="5.40667"
                           zFract="0.25081577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36218"
                           xFract="0.06969441"
                           y3="2.85686"
                           yFract="0.318482"
                           z3="5.51465"
                           zFract="0.24842612"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64942"
                           xFract="0.31769714"
                           y3="0.63158"
                           yFract="0.07040837"
                           z3="5.51361"
                           zFract="0.2483792"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94581"
                           xFract="0.31887837"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70055"
                           zFract="0.24971925"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21234"
                           xFract="0.1428133"
                           y3="1.27931"
                           yFract="0.14261714"
                           z3="7.5764"
                           zFract="0.34870383"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52936"
                           xFract="0.14286677"
                           y3="3.57092"
                           yFract="0.39808522"
                           z3="7.73908"
                           zFract="0.34874661"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82694"
                           xFract="0.39521809"
                           y3="1.28533"
                           yFract="0.14328825"
                           z3="7.73545"
                           zFract="0.34864846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12584"
                           xFract="0.3957318"
                           y3="3.53711"
                           yFract="0.39431609"
                           z3="7.85923"
                           zFract="0.34697593"/>
                     <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="3.63233"
                           xFract="0.06811538"
                           y3="5.09628"
                           yFract="0.56813196"
                           z3="5.73979"
                           zFract="0.25163627"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91167"
                           xFract="0.06606418"
                           y3="7.3602"
                           yFract="0.82051316"
                           z3="5.82322"
                           zFract="0.24809741"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22207"
                           xFract="0.31824814"
                           y3="5.09994"
                           yFract="0.56853997"
                           z3="5.80182"
                           zFract="0.24708212"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51372"
                           xFract="0.31980082"
                           y3="7.32039"
                           yFract="0.81607516"
                           z3="5.98635"
                           zFract="0.24834716"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8066"
                           xFract="0.14259837"
                           y3="5.79908"
                           yFract="0.64647992"
                           z3="7.88121"
                           zFract="0.34804122"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11935"
                           xFract="0.1471136"
                           y3="8.00291"
                           yFract="0.89216231"
                           z3="8.03557"
                           zFract="0.34785063"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36257"
                           xFract="0.39144201"
                           y3="5.76717"
                           yFract="0.6429226"
                           z3="8.1606"
                           zFract="0.35389235"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67117"
                           xFract="0.39318047"
                           y3="8.01378"
                           yFract="0.89337409"
                           z3="8.10764"
                           zFract="0.34386724"/>
                     <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="6.22392"
                           xFract="0.56779554"
                           y3="0.60933"
                           yFract="0.06792795"
                           z3="5.73742"
                           zFract="0.25154016"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52313"
                           xFract="0.56966641"
                           y3="2.83721"
                           yFract="0.31629143"
                           z3="5.82442"
                           zFract="0.24817248"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82326"
                           xFract="0.81861195"
                           y3="0.61739"
                           yFract="0.06882648"
                           z3="5.83689"
                           zFract="0.24871624"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81625598"
                           y3="2.85926"
                           yFract="0.31874955"
                           z3="6.00743"
                           zFract="0.24936706"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39282"
                           xFract="0.64279122"
                           y3="1.29355"
                           yFract="0.14420461"
                           z3="7.88675"
                           zFract="0.34836459"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68212"
                           xFract="0.64187439"
                           y3="3.55438"
                           yFract="0.39624135"
                           z3="8.03584"
                           zFract="0.347898"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01182"
                           xFract="0.89432523"
                           y3="1.32291"
                           yFract="0.14747766"
                           z3="8.04631"
                           zFract="0.34828159"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26682"
                           xFract="0.89256228"
                           y3="3.53927"
                           yFract="0.39455689"
                           z3="8.11332"
                           zFract="0.3441182"/>
                     <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="8.80919"
                           xFract="0.56690318"
                           y3="5.12565"
                           yFract="0.57140612"
                           z3="6.01769"
                           zFract="0.24975219"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11378"
                           xFract="0.56985941"
                           y3="7.34335"
                           yFract="0.81863473"
                           z3="6.15016"
                           zFract="0.24852989"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40303"
                           xFract="0.81836519"
                           y3="5.11251"
                           yFract="0.56994127"
                           z3="6.1451"
                           zFract="0.24829691"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69039"
                           xFract="0.81854805"
                           y3="7.35016"
                           yFract="0.81939391"
                           z3="6.33802"
                           zFract="0.2499412"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94631"
                           xFract="0.64137906"
                           y3="5.76391"
                           yFract="0.64255917"
                           z3="8.19532"
                           zFract="0.34807942"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23742"
                           xFract="0.64059333"
                           y3="8.02553"
                           yFract="0.89468398"
                           z3="8.36657"
                           zFract="0.34865112"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58365"
                           xFract="0.89626188"
                           y3="5.76489"
                           yFract="0.64266842"
                           z3="8.37776"
                           zFract="0.34906968"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86625"
                           xFract="0.89484123"
                           y3="8.02313"
                           yFract="0.89441643"
                           z3="8.50362"
                           zFract="0.34753146"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39596"
                           xFract="0.21795688"
                           y3="1.98649"
                           yFract="0.22145338"
                           z3="9.74396"
                           zFract="0.44630698"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.62798"
                           xFract="0.80602031"
                           y3="0.50421"
                           yFract="0.0562092"
                           z3="10.00153"
                           zFract="0.44582982"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.09983"
                           xFract="0.71742081"
                           y3="6.40252"
                           yFract="0.71375125"
                           z3="10.36556"
                           zFract="0.4460103"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99117"
                           xFract="0.21555368"
                           y3="6.54732"
                           yFract="0.72989351"
                           z3="8.93827"
                           zFract="0.39321343"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.35327"
                           xFract="0.47851709"
                           y3="4.18294"
                           yFract="0.46631305"
                           z3="8.93579"
                           zFract="0.39311492"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 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.83">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06874"
                           xFract="0.06930755"
                           y3="0.6123"
                           yFract="0.06825904"
                           z3="5.4067"
                           zFract="0.25081722"/>
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                           xFract="0.06968818"
                           y3="2.85692"
                           yFract="0.31848869"
                           z3="5.51464"
                           zFract="0.24842563"/>
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                           x3="3.64943"
                           xFract="0.31769866"
                           y3="0.63157"
                           yFract="0.07040726"
                           z3="5.51365"
                           zFract="0.24838107"/>
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                           x3="4.94582"
                           xFract="0.31887823"
                           y3="2.86699"
                           yFract="0.31961129"
                           z3="5.70051"
                           zFract="0.2497173"/>
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                           xFract="0.14280845"
                           y3="1.27938"
                           yFract="0.14262495"
                           z3="7.57632"
                           zFract="0.34869997"/>
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                           xFract="0.1428687"
                           y3="3.57092"
                           yFract="0.39808522"
                           z3="7.73912"
                           zFract="0.34874844"/>
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                           x3="4.82692"
                           xFract="0.39521338"
                           y3="1.28538"
                           yFract="0.14329382"
                           z3="7.73551"
                           zFract="0.34865127"/>
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                           xFract="0.39571852"
                           y3="3.53721"
                           yFract="0.39432724"
                           z3="7.85926"
                           zFract="0.34697741"/>
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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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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73984"
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                           yFract="0.82051762"
                           z3="5.82324"
                           zFract="0.24809843"/>
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                           xFract="0.31825034"
                           y3="5.09997"
                           yFract="0.56854332"
                           z3="5.80185"
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                           xFract="0.31979432"
                           y3="7.32042"
                           yFract="0.8160785"
                           z3="5.98635"
                           zFract="0.24834726"/>
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                           y3="5.79906"
                           yFract="0.64647769"
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                           zFract="0.34803889"/>
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                           y3="8.0029"
                           yFract="0.89216119"
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                           y3="5.76724"
                           yFract="0.6429304"
                           z3="8.16056"
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                           y3="8.01387"
                           yFract="0.89338412"
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                           zFract="0.34386545"/>
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
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                     <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="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <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="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
                     <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="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68235"
                           xFract="0.64191384"
                           y3="3.55407"
                           yFract="0.39620679"
                           z3="8.03599"
                           zFract="0.34790492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01145"
                           xFract="0.89430446"
                           y3="1.32264"
                           yFract="0.14744756"
                           z3="8.04687"
                           zFract="0.34830951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26671"
                           xFract="0.89255942"
                           y3="3.53913"
                           yFract="0.39454128"
                           z3="8.11334"
                           zFract="0.34411969"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           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="8.80919"
                           xFract="0.56689652"
                           y3="5.12577"
                           yFract="0.57141949"
                           z3="6.01784"
                           zFract="0.24975907"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11359"
                           xFract="0.56984771"
                           y3="7.34323"
                           yFract="0.81862135"
                           z3="6.15017"
                           zFract="0.24853111"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40297"
                           xFract="0.81837938"
                           y3="5.11215"
                           yFract="0.56990114"
                           z3="6.14518"
                           zFract="0.24830146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6905"
                           xFract="0.81857811"
                           y3="7.34981"
                           yFract="0.81935489"
                           z3="6.33788"
                           zFract="0.24993486"/>
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                           x3="9.94654"
                           xFract="0.64141574"
                           y3="5.76365"
                           yFract="0.64253019"
                           z3="8.19563"
                           zFract="0.34809381"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23754"
                           xFract="0.64061993"
                           y3="8.02526"
                           yFract="0.89465388"
                           z3="8.36678"
                           zFract="0.34866112"/>
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                           x3="12.58354"
                           xFract="0.89626735"
                           y3="5.7646"
                           yFract="0.64263609"
                           z3="8.37759"
                           zFract="0.34906246"/>
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                           x3="13.86634"
                           xFract="0.89486603"
                           y3="8.02284"
                           yFract="0.8943841"
                           z3="8.50335"
                           zFract="0.34751895"/>
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                           x3="3.39614"
                           xFract="0.21796984"
                           y3="1.98657"
                           yFract="0.2214623"
                           z3="9.74348"
                           zFract="0.4462837"/>
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                           xFract="0.80598625"
                           y3="0.50404"
                           yFract="0.05619025"
                           z3="9.99955"
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                           xFract="0.71739418"
                           y3="6.40199"
                           yFract="0.71369216"
                           z3="10.36474"
                           zFract="0.4459742"/>
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                           x3="5.99123"
                           xFract="0.21556947"
                           y3="6.54714"
                           yFract="0.72987345"
                           z3="8.93817"
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                           y3="4.18272"
                           yFract="0.46628853"
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                     <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 a27" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a14 a29" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a15 a45" order="S"/>
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                     <bond atomRefs2="a16 a45" order="S"/>
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                     <bond atomRefs2="a16 a69" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a18 a21" 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 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a28" 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"/>
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                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" 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 a69" 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 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 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="69">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="69">0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -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="69">-0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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="69">0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -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="69">0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -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">-97.81355085</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-97.78801985</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-97.80504052</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4232</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3024031E-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="1.06893"
                        xFract="0.0693448"
                        y3="0.61196"
                        yFract="0.06822114"
                        z3="5.40665"
                        zFract="0.25081488"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36213"
                        xFract="0.06968569"
                        y3="2.85693"
                        yFract="0.31848981"
                        z3="5.51468"
                        zFract="0.24842756"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64965"
                        xFract="0.31772104"
                        y3="0.63155"
                        yFract="0.07040503"
                        z3="5.51369"
                        zFract="0.24838236"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94589"
                        xFract="0.31888611"
                        y3="2.86697"
                        yFract="0.31960906"
                        z3="5.70075"
                        zFract="0.24972845"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21232"
                        xFract="0.14282525"
                        y3="1.27906"
                        yFract="0.14258927"
                        z3="7.57671"
                        zFract="0.34871893"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52944"
                        xFract="0.14289338"
                        y3="3.57058"
                        yFract="0.39804732"
                        z3="7.73923"
                        zFract="0.34875402"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82681"
                        xFract="0.39521719"
                        y3="1.28512"
                        yFract="0.14326484"
                        z3="7.73551"
                        zFract="0.34865202"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12569"
                        xFract="0.39573174"
                        y3="3.53685"
                        yFract="0.39428711"
                        z3="7.85907"
                        zFract="0.34696925"/>
                  <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="3.63232"
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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"/>
                  <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="H2Br3Cu64">
                  <atomArray count="2 3 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4306.655999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
