<?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">
         <dummy/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-06T10:32:55.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">13.710827103413566</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">88.68</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">40.89</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="-2.61695165"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.16717635"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-5.20805865"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.24631485"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-3.91008365"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.24631485"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-6.50119065"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-3.78221558"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.33556833"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-6.37332258"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.41470683"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-5.07534758"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.41470683"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-7.66645458"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-1.04390648"
                        xFract="0.06905027"
                        y3="0.5943638"
                        yFract="0.06625952"
                        z3="-5.31791644"
                        zFract="0.24871803"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-3.65210277"
                        xFract="0.06891065"
                        y3="2.85233933"
                        yFract="0.31797804"
                        z3="-5.42697281"
                        zFract="0.25010508"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-2.34607304"
                        xFract="0.32047912"
                        y3="0.59578648"
                        yFract="0.06641812"
                        z3="-5.3974039"
                        zFract="0.24871079"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-4.9591444"
                        xFract="0.31801168"
                        y3="2.86840234"
                        yFract="0.31976874"
                        z3="-5.51569484"
                        zFract="0.25054363"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-2.23234872"
                        xFract="0.14434605"
                        y3="1.28586139"
                        yFract="0.14334749"
                        z3="-7.40018876"
                        zFract="0.34462193"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-4.80249905"
                        xFract="0.14666398"
                        y3="3.49990697"
                        yFract="0.39016871"
                        z3="-7.62719602"
                        zFract="0.35160673"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-3.49645046"
                        xFract="0.3961187"
                        y3="1.25280049"
                        yFract="0.13966187"
                        z3="-7.49001406"
                        zFract="0.34515436"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-6.09055753"
                        xFract="0.39454245"
                        y3="3.50501346"
                        yFract="0.39073798"
                        z3="-7.70890744"
                        zFract="0.35175121"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-7.79916565"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="-10.39027265"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="-9.09229765"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="-11.68340465"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-8.96442958"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-11.55553658"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-10.25756158"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-12.84866858"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-6.23505029"
                        xFract="0.0704648"
                        y3="5.08087992"
                        yFract="0.56641516"
                        z3="-5.47757638"
                        zFract="0.2487598"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-8.84811028"
                        xFract="0.06804243"
                        y3="7.35328418"
                        yFract="0.81974219"
                        z3="-5.59590955"
                        zFract="0.25059431"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-7.51971998"
                        xFract="0.31898496"
                        y3="5.08018078"
                        yFract="0.56633722"
                        z3="-5.55593268"
                        zFract="0.24874617"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-10.12755203"
                        xFract="0.31897694"
                        y3="7.33725194"
                        yFract="0.81795492"
                        z3="-5.66452584"
                        zFract="0.25011092"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-7.38639617"
                        xFract="0.14612051"
                        y3="5.73865991"
                        yFract="0.6397443"
                        z3="-7.57103014"
                        zFract="0.34524163"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-9.97963689"
                        xFract="0.14450489"
                        y3="7.99029932"
                        yFract="0.89075647"
                        z3="-7.78874977"
                        zFract="0.35178468"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-8.70779216"
                        xFract="0.39440931"
                        y3="5.77078252"
                        yFract="0.64332532"
                        z3="-7.63809659"
                        zFract="0.34464453"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-11.27771953"
                        xFract="0.39648809"
                        y3="7.98570575"
                        yFract="0.89024438"
                        z3="-7.86479104"
                        zFract="0.35161669"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="-5.20321565"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-7.79432265"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="-6.49634765"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="-9.08745465"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-6.36847958"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="-8.95958658"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="-7.66161158"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-10.25271858"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="-3.63017048"
                        xFract="0.56905027"
                        y3="0.5943638"
                        yFract="0.06625952"
                        z3="-5.47619344"
                        zFract="0.24871803"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-6.23836677"
                        xFract="0.56891065"
                        y3="2.85233933"
                        yFract="0.31797804"
                        z3="-5.58524981"
                        zFract="0.25010508"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-4.93233704"
                        xFract="0.82047912"
                        y3="0.59578648"
                        yFract="0.06641812"
                        z3="-5.5556809"
                        zFract="0.24871079"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="-7.5454084"
                        xFract="0.81801168"
                        y3="2.86840234"
                        yFract="0.31976874"
                        z3="-5.67397184"
                        zFract="0.25054363"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-4.81861272"
                        xFract="0.64434605"
                        y3="1.28586139"
                        yFract="0.14334749"
                        z3="-7.55846576"
                        zFract="0.34462193"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-7.38876305"
                        xFract="0.64666398"
                        y3="3.49990697"
                        yFract="0.39016871"
                        z3="-7.78547302"
                        zFract="0.35160673"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="-6.08271446"
                        xFract="0.8961187"
                        y3="1.25280049"
                        yFract="0.13966187"
                        z3="-7.64829106"
                        zFract="0.34515436"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="-8.67682153"
                        xFract="0.89454245"
                        y3="3.50501346"
                        yFract="0.39073798"
                        z3="-7.86718444"
                        zFract="0.35175121"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="-10.38542965"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="-12.97653665"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.56286885"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="-11.67856165"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.56286885"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="-14.26966865"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.64200735"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="-11.55069358"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="-14.14180058"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.73126083"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="-12.84382558"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.73126083"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="-15.43493258"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.81039933"
                        zFract="0.150004"/>
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                        id="a57"
                        x3="-8.82131429"
                        xFract="0.5704648"
                        y3="5.08087992"
                        yFract="0.56641516"
                        z3="-5.63585338"
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                  <atom elementType="Cu"
                        id="a58"
                        x3="-11.43437428"
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                        yFract="0.81974219"
                        z3="-5.75418655"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="-10.10598398"
                        xFract="0.81898496"
                        y3="5.08018078"
                        yFract="0.56633722"
                        z3="-5.71420968"
                        zFract="0.24874617"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="-12.71381603"
                        xFract="0.81897694"
                        y3="7.33725194"
                        yFract="0.81795492"
                        z3="-5.82280284"
                        zFract="0.25011092"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="-9.97266017"
                        xFract="0.64612051"
                        y3="5.73865991"
                        yFract="0.6397443"
                        z3="-7.72930714"
                        zFract="0.34524163"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="-12.56590089"
                        xFract="0.64450489"
                        y3="7.99029932"
                        yFract="0.89075647"
                        z3="-7.94702677"
                        zFract="0.35178468"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="-11.29405616"
                        xFract="0.89440931"
                        y3="5.77078252"
                        yFract="0.64332532"
                        z3="-7.79637359"
                        zFract="0.34464453"/>
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                        yFract="0.89024438"
                        z3="-8.02306804"
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                        x3="-11.55786233"
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                        yFract="0.7595522"
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                  <bond atomRefs2="a5 a41" order="S"/>
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                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
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                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
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                  <bond atomRefs2="a12 a25" order="S"/>
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                  <bond atomRefs2="a13 a66" order="S"/>
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                  <bond atomRefs2="a14 a16" order="S"/>
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                  <bond atomRefs2="a15 a69" order="S"/>
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                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
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                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
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                  <bond atomRefs2="a19 a21" order="S"/>
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                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
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                  <bond atomRefs2="a21 a26" order="S"/>
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                  <bond atomRefs2="a22 a24" order="S"/>
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                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
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                  <bond atomRefs2="a24 a56" order="S"/>
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                  <bond atomRefs2="a24 a50" order="S"/>
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                  <bond atomRefs2="a24 a60" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
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                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a67" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a61" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a65" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
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                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a65" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
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                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a69" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a70" order="S"/>
                  <bond atomRefs2="a48 a67" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
               </bondArray>
               <formula concise="Br6Cu64">
                  <atomArray count="6 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4546.367999999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">746.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 79.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 6</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <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="1.05577"
                           xFract="0.06905004"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.36075"
                           zFract="0.24871808"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35148"
                           xFract="0.0689111"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.54944"
                           zFract="0.25010488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65764"
                           xFract="0.32047918"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.51988"
                           zFract="0.24871088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93767"
                           xFract="0.31801212"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="5.71759"
                           zFract="0.25054378"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23196"
                           xFract="0.14434613"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.49126"
                           zFract="0.34462197"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52785"
                           xFract="0.14666407"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="7.79713"
                           zFract="0.3516066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81757"
                           xFract="0.39611877"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.65962"
                           zFract="0.34515448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0951"
                           xFract="0.39454288"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="7.95749"
                           zFract="0.35175116"/>
                     <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="3.64779"
                           xFract="0.07046499"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.67918"
                           zFract="0.24875964"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92816"
                           xFract="0.06804246"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="5.87694"
                           zFract="0.25059426"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21834"
                           xFract="0.31898488"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="5.83619"
                           zFract="0.24874641"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51488"
                           xFract="0.3189767"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.02443"
                           zFract="0.25011111"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80833"
                           xFract="0.14612079"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="7.8198"
                           zFract="0.34524168"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08512"
                           xFract="0.14450502"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.11647"
                           zFract="0.35178487"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39534"
                           xFract="0.39440924"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="7.9666"
                           zFract="0.34464475"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68926"
                           xFract="0.39648789"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.27211"
                           zFract="0.35161662"/>
                     <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"
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                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a65 a67" order="S"/>
                     <bond atomRefs2="a68 a70" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05657"
                           xFract="0.06914958"
                           y3="0.59396"
                           yFract="0.0662145"
                           z3="5.3610"
                           zFract="0.24872823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35148"
                           xFract="0.06892332"
                           y3="2.85212"
                           yFract="0.31795359"
                           z3="5.54885"
                           zFract="0.25007743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65698"
                           xFract="0.32041316"
                           y3="0.59583"
                           yFract="0.06642297"
                           z3="5.51879"
                           zFract="0.24866133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9376"
                           xFract="0.31801257"
                           y3="2.86827"
                           yFract="0.31975399"
                           z3="5.71875"
                           zFract="0.25059889"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23231"
                           xFract="0.14420282"
                           y3="1.28905"
                           yFract="0.14370296"
                           z3="7.49088"
                           zFract="0.34459771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52958"
                           xFract="0.14690793"
                           y3="3.49853"
                           yFract="0.39001521"
                           z3="7.79605"
                           zFract="0.35155299"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81697"
                           xFract="0.39591528"
                           y3="1.25542"
                           yFract="0.13995389"
                           z3="7.65971"
                           zFract="0.34515607"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09358"
                           xFract="0.3944737"
                           y3="3.50361"
                           yFract="0.39058152"
                           z3="7.9546"
                           zFract="0.35162162"/>
                     <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="3.64708"
                           xFract="0.07036026"
                           y3="5.08153"
                           yFract="0.56648763"
                           z3="5.67909"
                           zFract="0.24875636"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92779"
                           xFract="0.06801002"
                           y3="7.35322"
                           yFract="0.81973503"
                           z3="5.87742"
                           zFract="0.25061806"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21907"
                           xFract="0.31904933"
                           y3="5.08029"
                           yFract="0.5663494"
                           z3="5.83514"
                           zFract="0.24869462"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51512"
                           xFract="0.31900601"
                           y3="7.33714"
                           yFract="0.81794244"
                           z3="6.02418"
                           zFract="0.25009882"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80683"
                           xFract="0.14592804"
                           y3="5.73952"
                           yFract="0.63984018"
                           z3="7.82002"
                           zFract="0.34525494"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08166"
                           xFract="0.14386459"
                           y3="7.99581"
                           yFract="0.8913708"
                           z3="8.10243"
                           zFract="0.35112367"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3982"
                           xFract="0.39459963"
                           y3="5.77233"
                           yFract="0.64349783"
                           z3="7.96125"
                           zFract="0.34438165"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6922"
                           xFract="0.39672044"
                           y3="7.98664"
                           yFract="0.89034853"
                           z3="8.26771"
                           zFract="0.35139912"/>
                     <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="6.2291"
                           xFract="0.56914978"
                           y3="0.59396"
                           yFract="0.0662145"
                           z3="5.67755"
                           zFract="0.24872804"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52401"
                           xFract="0.56892351"
                           y3="2.85212"
                           yFract="0.31795359"
                           z3="5.8654"
                           zFract="0.25007723"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82951"
                           xFract="0.82041335"
                           y3="0.59583"
                           yFract="0.06642297"
                           z3="5.83534"
                           zFract="0.24866113"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11012"
                           xFract="0.81801179"
                           y3="2.86827"
                           yFract="0.31975399"
                           z3="6.0353"
                           zFract="0.25059872"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40483"
                           xFract="0.64420205"
                           y3="1.28905"
                           yFract="0.14370296"
                           z3="7.80744"
                           zFract="0.34459802"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70211"
                           xFract="0.64690813"
                           y3="3.49853"
                           yFract="0.39001521"
                           z3="8.1126"
                           zFract="0.35155279"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9895"
                           xFract="0.89591548"
                           y3="1.25542"
                           yFract="0.13995389"
                           z3="7.97626"
                           zFract="0.34515588"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26611"
                           xFract="0.89447389"
                           y3="3.50361"
                           yFract="0.39058152"
                           z3="8.27115"
                           zFract="0.35162142"/>
                     <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="8.8196"
                           xFract="0.57035949"
                           y3="5.08153"
                           yFract="0.56648763"
                           z3="5.99564"
                           zFract="0.24875619"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10032"
                           xFract="0.56801022"
                           y3="7.35322"
                           yFract="0.81973503"
                           z3="6.19398"
                           zFract="0.25061834"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3916"
                           xFract="0.81904953"
                           y3="5.08029"
                           yFract="0.5663494"
                           z3="6.1517"
                           zFract="0.24869489"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68764"
                           xFract="0.81900523"
                           y3="7.33714"
                           yFract="0.81794244"
                           z3="6.34073"
                           zFract="0.25009865"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97936"
                           xFract="0.64592823"
                           y3="5.73952"
                           yFract="0.63984018"
                           z3="8.13658"
                           zFract="0.34525522"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25419"
                           xFract="0.64386478"
                           y3="7.99581"
                           yFract="0.8913708"
                           z3="8.41899"
                           zFract="0.35112395"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57073"
                           xFract="0.89459982"
                           y3="5.77233"
                           yFract="0.64349783"
                           z3="8.2778"
                           zFract="0.34438146"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86473"
                           xFract="0.89672063"
                           y3="7.98664"
                           yFract="0.89034853"
                           z3="8.58427"
                           zFract="0.3513994"/>
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                           x3="6.07638"
                           xFract="0.20981106"
                           y3="6.79906"
                           yFract="0.75795742"
                           z3="10.09286"
                           zFract="0.44698557"/>
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                           id="a66"
                           x3="2.1624"
                           xFract="0.20549172"
                           y3="0.06367"
                           yFract="0.00709791"
                           z3="9.54292"
                           zFract="0.4435988"/>
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                           x3="7.31815"
                           xFract="0.45872834"
                           y3="4.47816"
                           yFract="0.4992241"
                           z3="10.01442"
                           zFract="0.44358017"/>
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                           id="a68"
                           x3="11.24891"
                           xFract="0.70981125"
                           y3="6.79906"
                           yFract="0.75795742"
                           z3="10.40942"
                           zFract="0.44698584"/>
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                           x3="7.33493"
                           xFract="0.70549191"
                           y3="0.06367"
                           yFract="0.00709791"
                           z3="9.85948"
                           zFract="0.44359908"/>
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                           x3="12.49068"
                           xFract="0.95872853"
                           y3="4.47816"
                           yFract="0.4992241"
                           z3="10.33097"
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a65 a67" order="S"/>
                     <bond atomRefs2="a68 a70" order="S"/>
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                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
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               <molecule id="calculation.position.3">
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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"/>
                     <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="1.05897"
                           xFract="0.06944933"
                           y3="0.59274"
                           yFract="0.0660785"
                           z3="5.36175"
                           zFract="0.2487587"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.06896038"
                           y3="2.85147"
                           yFract="0.31788113"
                           z3="5.54706"
                           zFract="0.24999409"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65501"
                           xFract="0.32021607"
                           y3="0.59595"
                           yFract="0.06643635"
                           z3="5.51552"
                           zFract="0.24851263"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93739"
                           xFract="0.31801504"
                           y3="2.86786"
                           yFract="0.31970828"
                           z3="5.72223"
                           zFract="0.25076426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23335"
                           xFract="0.14377303"
                           y3="1.2986"
                           yFract="0.14476759"
                           z3="7.48976"
                           zFract="0.34452595"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53477"
                           xFract="0.14763786"
                           y3="3.49442"
                           yFract="0.38955702"
                           z3="7.79278"
                           zFract="0.3513907"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81517"
                           xFract="0.39530481"
                           y3="1.26328"
                           yFract="0.14083012"
                           z3="7.65998"
                           zFract="0.34516087"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08903"
                           xFract="0.3942671"
                           y3="3.49941"
                           yFract="0.39011331"
                           z3="7.94591"
                           zFract="0.35123203"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.64494"
                           xFract="0.07004512"
                           y3="5.08348"
                           yFract="0.56670502"
                           z3="5.67881"
                           zFract="0.24874608"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92667"
                           xFract="0.06791342"
                           y3="7.35301"
                           yFract="0.81971162"
                           z3="5.87886"
                           zFract="0.25068954"/>
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                           id="a27"
                           x3="6.22127"
                           xFract="0.31924422"
                           y3="5.08061"
                           yFract="0.56638507"
                           z3="5.83201"
                           zFract="0.24854015"/>
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                           id="a28"
                           x3="7.51582"
                           xFract="0.31909311"
                           y3="7.33679"
                           yFract="0.81790342"
                           z3="6.02342"
                           zFract="0.25006155"/>
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                           id="a29"
                           x3="4.80235"
                           xFract="0.14535227"
                           y3="5.74209"
                           yFract="0.64012669"
                           z3="7.82069"
                           zFract="0.34529517"/>
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                           id="a30"
                           x3="6.07129"
                           xFract="0.14194314"
                           y3="8.01236"
                           yFract="0.89321579"
                           z3="8.06033"
                           zFract="0.34914095"/>
                     <atom elementType="Cu"
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                           x3="7.40677"
                           xFract="0.39517094"
                           y3="5.77696"
                           yFract="0.64401398"
                           z3="7.94521"
                           zFract="0.34359291"/>
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                           id="a32"
                           x3="8.70103"
                           xFract="0.39741739"
                           y3="7.98946"
                           yFract="0.8906629"
                           z3="8.25451"
                           zFract="0.35074656"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
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                           yFract="0.49343384"
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                           zFract="0.1500042"/>
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                           z3="5.86361"
                           zFract="0.24999389"/>
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                           z3="1.74864"
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                           zFract="0.15000404"/>
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
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                           z3="4.1228"
                           zFract="0.1500042"/>
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                           z3="5.67825"
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                           y3="7.3526"
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                           xFract="0.31926579"
                           y3="7.3361"
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                           z3="7.91313"
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                           z3="8.22811"
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                           z3="5.86004"
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                     <bond atomRefs2="a46 a67" order="S"/>
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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"/>
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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"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
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               <molecule id="calculation.position.5">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06514"
                           xFract="0.07022012"
                           y3="0.5896"
                           yFract="0.06572845"
                           z3="5.36368"
                           zFract="0.24883714"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35152"
                           xFract="0.06905712"
                           y3="2.84978"
                           yFract="0.31769273"
                           z3="5.54245"
                           zFract="0.24977946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64993"
                           xFract="0.31970724"
                           y3="0.59627"
                           yFract="0.06647202"
                           z3="5.50709"
                           zFract="0.24812928"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93684"
                           xFract="0.31802073"
                           y3="2.8668"
                           yFract="0.31959011"
                           z3="5.7312"
                           zFract="0.25119055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23603"
                           xFract="0.14266436"
                           y3="1.32323"
                           yFract="0.14751333"
                           z3="7.48685"
                           zFract="0.34433988"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54815"
                           xFract="0.14952097"
                           y3="3.4838"
                           yFract="0.38837311"
                           z3="7.78437"
                           zFract="0.3509733"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81054"
                           xFract="0.39373219"
                           y3="1.28354"
                           yFract="0.1430887"
                           z3="7.66069"
                           zFract="0.34517387"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07729"
                           xFract="0.39373366"
                           y3="3.48858"
                           yFract="0.38890598"
                           z3="7.92352"
                           zFract="0.35022832"/>
                     <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="3.63944"
                           xFract="0.06923469"
                           y3="5.0885"
                           yFract="0.56726464"
                           z3="5.67809"
                           zFract="0.24871961"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92379"
                           xFract="0.06766446"
                           y3="7.35248"
                           yFract="0.81965254"
                           z3="5.88258"
                           zFract="0.25087413"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22692"
                           xFract="0.31974373"
                           y3="5.08145"
                           yFract="0.56647871"
                           z3="5.82395"
                           zFract="0.24814242"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51762"
                           xFract="0.31931653"
                           y3="7.3359"
                           yFract="0.81780421"
                           z3="6.02148"
                           zFract="0.24996637"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79079"
                           xFract="0.1438661"
                           y3="5.74873"
                           yFract="0.64086691"
                           z3="7.82242"
                           zFract="0.345399"/>
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                           id="a30"
                           x3="6.04455"
                           xFract="0.13699048"
                           y3="8.0550"
                           yFract="0.89796929"
                           z3="7.95182"
                           zFract="0.3440307"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42885"
                           xFract="0.39664169"
                           y3="5.78891"
                           yFract="0.64534617"
                           z3="7.90387"
                           zFract="0.34156008"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.72377"
                           xFract="0.39921294"
                           y3="7.99671"
                           yFract="0.89147113"
                           z3="8.22049"
                           zFract="0.34906481"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <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="6.23766"
                           xFract="0.57021934"
                           y3="0.5896"
                           yFract="0.06572845"
                           z3="5.68023"
                           zFract="0.24883698"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52405"
                           xFract="0.56905732"
                           y3="2.84978"
                           yFract="0.31769273"
                           z3="5.85901"
                           zFract="0.24977974"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82246"
                           xFract="0.81970743"
                           y3="0.59627"
                           yFract="0.06647202"
                           z3="5.82364"
                           zFract="0.24812909"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10937"
                           xFract="0.81802093"
                           y3="2.8668"
                           yFract="0.31959011"
                           z3="6.04776"
                           zFract="0.25119083"/>
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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"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" 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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</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>
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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="1.06663"
                           xFract="0.07000486"
                           y3="0.59607"
                           yFract="0.06644973"
                           z3="5.35711"
                           zFract="0.24851227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35247"
                           xFract="0.06911286"
                           y3="2.85043"
                           yFract="0.31776519"
                           z3="5.5372"
                           zFract="0.2495281"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64929"
                           xFract="0.31953598"
                           y3="0.59824"
                           yFract="0.06669164"
                           z3="5.50462"
                           zFract="0.24801138"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93587"
                           xFract="0.31790753"
                           y3="2.86715"
                           yFract="0.31962913"
                           z3="5.73141"
                           zFract="0.25120267"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23186"
                           xFract="0.14220352"
                           y3="1.32427"
                           yFract="0.14762927"
                           z3="7.48193"
                           zFract="0.3441182"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5523"
                           xFract="0.14969167"
                           y3="3.48795"
                           yFract="0.38883575"
                           z3="7.77978"
                           zFract="0.35073798"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80867"
                           xFract="0.39338151"
                           y3="1.2866"
                           yFract="0.14342983"
                           z3="7.66456"
                           zFract="0.34535663"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08047"
                           xFract="0.39370787"
                           y3="3.49458"
                           yFract="0.38957486"
                           z3="7.92266"
                           zFract="0.35016857"/>
                     <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="3.64255"
                           xFract="0.06958808"
                           y3="5.08755"
                           yFract="0.56715874"
                           z3="5.67425"
                           zFract="0.24853117"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92004"
                           xFract="0.06756074"
                           y3="7.34782"
                           yFract="0.81913304"
                           z3="5.86987"
                           zFract="0.25029346"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22517"
                           xFract="0.31957346"
                           y3="5.08147"
                           yFract="0.56648094"
                           z3="5.8208"
                           zFract="0.24799892"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52045"
                           xFract="0.31948458"
                           y3="7.3378"
                           yFract="0.81801602"
                           z3="6.01196"
                           zFract="0.24950617"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79727"
                           xFract="0.14418373"
                           y3="5.75429"
                           yFract="0.64148674"
                           z3="7.84227"
                           zFract="0.34630694"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05084"
                           xFract="0.13784506"
                           y3="8.05056"
                           yFract="0.89747432"
                           z3="7.96496"
                           zFract="0.34463951"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.42239"
                           xFract="0.39611386"
                           y3="5.78717"
                           yFract="0.64515219"
                           z3="7.92539"
                           zFract="0.34259629"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.71538"
                           xFract="0.397971"
                           y3="8.00447"
                           yFract="0.89233621"
                           z3="8.22327"
                           zFract="0.34920713"/>
                     <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="6.23916"
                           xFract="0.57000505"
                           y3="0.59607"
                           yFract="0.06644973"
                           z3="5.67366"
                           zFract="0.24851207"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5250"
                           xFract="0.56911305"
                           y3="2.85043"
                           yFract="0.31776519"
                           z3="5.85376"
                           zFract="0.24952838"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82181"
                           xFract="0.8195352"
                           y3="0.59824"
                           yFract="0.06669164"
                           z3="5.82118"
                           zFract="0.24801169"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1084"
                           xFract="0.81790773"
                           y3="2.86715"
                           yFract="0.31962913"
                           z3="6.04796"
                           zFract="0.25120247"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40439"
                           xFract="0.64220371"
                           y3="1.32427"
                           yFract="0.14762927"
                           z3="7.79848"
                           zFract="0.344118"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72483"
                           xFract="0.64969186"
                           y3="3.48795"
                           yFract="0.38883575"
                           z3="8.09634"
                           zFract="0.35073825"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9812"
                           xFract="0.8933817"
                           y3="1.2866"
                           yFract="0.14342983"
                           z3="7.98112"
                           zFract="0.3453569"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2530"
                           xFract="0.89370806"
                           y3="3.49458"
                           yFract="0.38957486"
                           z3="8.23921"
                           zFract="0.35016838"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
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                  <formula concise="Br6Cu64">
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                     <bond atomRefs2="a33 a34" 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"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</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="1.06901"
                           xFract="0.06890217"
                           y3="0.62007"
                           yFract="0.06912524"
                           z3="5.3333"
                           zFract="0.24734268"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35577"
                           xFract="0.06926248"
                           y3="2.85348"
                           yFract="0.3181052"
                           z3="5.52101"
                           zFract="0.24875013"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64937"
                           xFract="0.31917054"
                           y3="0.60496"
                           yFract="0.06744078"
                           z3="5.4999"
                           zFract="0.24777738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93274"
                           xFract="0.31750946"
                           y3="2.86887"
                           yFract="0.31982087"
                           z3="5.7280"
                           zFract="0.25104804"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2161"
                           xFract="0.14110601"
                           y3="1.3166"
                           yFract="0.14677422"
                           z3="7.46608"
                           zFract="0.34342916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56063"
                           xFract="0.14942236"
                           y3="3.5073"
                           yFract="0.39099288"
                           z3="7.76763"
                           zFract="0.35010875"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80426"
                           xFract="0.39287858"
                           y3="1.28798"
                           yFract="0.14358367"
                           z3="7.67775"
                           zFract="0.34598895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09695"
                           xFract="0.39386209"
                           y3="3.52049"
                           yFract="0.3924633"
                           z3="7.92993"
                           zFract="0.35042052"/>
                     <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="3.65593"
                           xFract="0.07119353"
                           y3="5.08193"
                           yFract="0.56653222"
                           z3="5.66119"
                           zFract="0.24788618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90829"
                           xFract="0.06731398"
                           y3="7.33181"
                           yFract="0.81734825"
                           z3="5.82383"
                           zFract="0.24818334"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21649"
                           xFract="0.31875163"
                           y3="5.08116"
                           yFract="0.56644638"
                           z3="5.8135"
                           zFract="0.24768029"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52952"
                           xFract="0.31997094"
                           y3="7.34483"
                           yFract="0.81879972"
                           z3="5.97967"
                           zFract="0.2479458"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82516"
                           xFract="0.14597122"
                           y3="5.77065"
                           yFract="0.64331055"
                           z3="7.91069"
                           zFract="0.34942511"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08503"
                           xFract="0.14309749"
                           y3="8.01549"
                           yFract="0.89356472"
                           z3="8.06056"
                           zFract="0.34910692"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38976"
                           xFract="0.39360109"
                           y3="5.77562"
                           yFract="0.6438646"
                           z3="8.0194"
                           zFract="0.34714226"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6757"
                           xFract="0.3928176"
                           y3="8.0282"
                           yFract="0.89498163"
                           z3="8.24857"
                           zFract="0.35047488"/>
                     <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="6.24154"
                           xFract="0.56890237"
                           y3="0.62007"
                           yFract="0.06912524"
                           z3="5.64986"
                           zFract="0.24734296"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52829"
                           xFract="0.56926171"
                           y3="2.85348"
                           yFract="0.3181052"
                           z3="5.83757"
                           zFract="0.24875044"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8219"
                           xFract="0.81917074"
                           y3="0.60496"
                           yFract="0.06744078"
                           z3="5.81645"
                           zFract="0.24777719"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10527"
                           xFract="0.81750965"
                           y3="2.86887"
                           yFract="0.31982087"
                           z3="6.04456"
                           zFract="0.25104832"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38863"
                           xFract="0.6411062"
                           y3="1.3166"
                           yFract="0.14677422"
                           z3="7.78264"
                           zFract="0.34342944"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73316"
                           xFract="0.64942255"
                           y3="3.5073"
                           yFract="0.39099288"
                           z3="8.08418"
                           zFract="0.35010856"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97679"
                           xFract="0.89287878"
                           y3="1.28798"
                           yFract="0.14358367"
                           z3="7.99431"
                           zFract="0.34598923"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26948"
                           xFract="0.89386228"
                           y3="3.52049"
                           yFract="0.3924633"
                           z3="8.24649"
                           zFract="0.3504208"/>
                     <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="8.82846"
                           xFract="0.57119373"
                           y3="5.08193"
                           yFract="0.56653222"
                           z3="5.97774"
                           zFract="0.24788598"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08082"
                           xFract="0.56731418"
                           y3="7.33181"
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                  <formula concise="Br6Cu64">
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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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                           yFract="0.06747088"
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                           yFract="0.31978186"
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                           yFract="0.14322694"
                           z3="7.67856"
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                           yFract="0.39282895"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.0540"
                           xFract="0.06828421"
                           y3="0.60507"
                           yFract="0.06745304"
                           z3="5.35549"
                           zFract="0.2484573"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35779"
                           xFract="0.06892465"
                           y3="2.86308"
                           yFract="0.31917541"
                           z3="5.51212"
                           zFract="0.24830911"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.32003466"
                           y3="0.60564"
                           yFract="0.06751659"
                           z3="5.5060"
                           zFract="0.24803694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93456"
                           xFract="0.31773426"
                           y3="2.86799"
                           yFract="0.31972277"
                           z3="5.73436"
                           zFract="0.25134413"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19142"
                           xFract="0.13955163"
                           y3="1.30163"
                           yFract="0.14510537"
                           z3="7.46205"
                           zFract="0.34333537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61911"
                           xFract="0.15465771"
                           y3="3.51482"
                           yFract="0.39183121"
                           z3="7.66823"
                           zFract="0.34524078"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80893"
                           xFract="0.39377537"
                           y3="1.27996"
                           yFract="0.1426896"
                           z3="7.67976"
                           zFract="0.34608364"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10573"
                           xFract="0.39425378"
                           y3="3.52872"
                           yFract="0.39338078"
                           z3="7.91365"
                           zFract="0.34961385"/>
                     <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="3.64739"
                           xFract="0.06958003"
                           y3="5.09612"
                           yFract="0.56811412"
                           z3="5.70248"
                           zFract="0.24983393"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91566"
                           xFract="0.0677704"
                           y3="7.33642"
                           yFract="0.81786218"
                           z3="5.8510"
                           zFract="0.24943543"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2215"
                           xFract="0.31850457"
                           y3="5.09433"
                           yFract="0.56791457"
                           z3="5.84316"
                           zFract="0.2490423"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51449"
                           xFract="0.31922998"
                           y3="7.33201"
                           yFract="0.81737055"
                           z3="6.01416"
                           zFract="0.24963676"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80823"
                           xFract="0.14381713"
                           y3="5.77997"
                           yFract="0.64434954"
                           z3="7.91008"
                           zFract="0.34942964"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10077"
                           xFract="0.14485667"
                           y3="8.01121"
                           yFract="0.89308759"
                           z3="8.0941"
                           zFract="0.35065005"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39505"
                           xFract="0.39411077"
                           y3="5.77565"
                           yFract="0.64386795"
                           z3="8.06267"
                           zFract="0.34916711"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66106"
                           xFract="0.39077604"
                           y3="8.03948"
                           yFract="0.89623912"
                           z3="8.25375"
                           zFract="0.35074252"/>
                     <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="6.22652"
                           xFract="0.56828343"
                           y3="0.60507"
                           yFract="0.06745304"
                           z3="5.67205"
                           zFract="0.2484576"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53032"
                           xFract="0.56892484"
                           y3="2.86308"
                           yFract="0.31917541"
                           z3="5.82867"
                           zFract="0.24830892"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83122"
                           xFract="0.82003389"
                           y3="0.60564"
                           yFract="0.06751659"
                           z3="5.82255"
                           zFract="0.24803677"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10709"
                           xFract="0.81773445"
                           y3="2.86799"
                           yFract="0.31972277"
                           z3="6.05091"
                           zFract="0.25134394"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36395"
                           xFract="0.63955182"
                           y3="1.30163"
                           yFract="0.14510537"
                           z3="7.7786"
                           zFract="0.34333517"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.79163"
                           xFract="0.65465693"
                           y3="3.51482"
                           yFract="0.39183121"
                           z3="7.98478"
                           zFract="0.34524062"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98146"
                           xFract="0.89377556"
                           y3="1.27996"
                           yFract="0.1426896"
                           z3="7.99632"
                           zFract="0.34608392"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27826"
                           xFract="0.89425398"
                           y3="3.52872"
                           yFract="0.39338078"
                           z3="8.23021"
                           zFract="0.34961412"/>
                     <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="8.81992"
                           xFract="0.56958022"
                           y3="5.09612"
                           yFract="0.56811412"
                           z3="6.01903"
                           zFract="0.24983373"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08818"
                           xFract="0.56776963"
                           y3="7.33642"
                           yFract="0.81786218"
                           z3="6.16756"
                           zFract="0.24943573"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39403"
                           xFract="0.81850476"
                           y3="5.09433"
                           yFract="0.56791457"
                           z3="6.15971"
                           zFract="0.2490421"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68702"
                           xFract="0.81923018"
                           y3="7.33201"
                           yFract="0.81737055"
                           z3="6.33072"
                           zFract="0.24963704"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98076"
                           xFract="0.64381733"
                           y3="5.77997"
                           yFract="0.64434954"
                           z3="8.22663"
                           zFract="0.34942945"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2733"
                           xFract="0.64485686"
                           y3="8.01121"
                           yFract="0.89308759"
                           z3="8.41066"
                           zFract="0.35065033"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56758"
                           xFract="0.89411097"
                           y3="5.77565"
                           yFract="0.64386795"
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                  <formula concise="Br6Cu64">
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                     <scalar units="unit:dalton">4546.367999999997</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"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.49343384"
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                           y3="0.5928"
                           yFract="0.06608519"
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                           yFract="0.31914754"
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                           y3="0.60358"
                           yFract="0.06728694"
                           z3="5.5082"
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                           y3="2.86397"
                           yFract="0.31927462"
                           z3="5.71848"
                           zFract="0.25056411"/>
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                           yFract="0.14502065"
                           z3="7.4742"
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                           yFract="0.39258035"
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                           yFract="0.14219129"
                           z3="7.68376"
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                           y3="3.52764"
                           yFract="0.39326038"
                           z3="7.9123"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
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                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04737"
                           xFract="0.06887889"
                           y3="0.58282"
                           yFract="0.06497262"
                           z3="5.37539"
                           zFract="0.24945186"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35322"
                           xFract="0.06850788"
                           y3="2.86263"
                           yFract="0.31912524"
                           z3="5.50382"
                           zFract="0.24793171"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65582"
                           xFract="0.3199634"
                           y3="0.60191"
                           yFract="0.06710077"
                           z3="5.50999"
                           zFract="0.2482396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95845"
                           xFract="0.32044895"
                           y3="2.86069"
                           yFract="0.31890897"
                           z3="5.70557"
                           zFract="0.24992995"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18467"
                           xFract="0.13897577"
                           y3="1.30025"
                           yFract="0.14495153"
                           z3="7.48408"
                           zFract="0.34439585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60217"
                           xFract="0.15234329"
                           y3="3.52701"
                           yFract="0.39319015"
                           z3="7.6637"
                           zFract="0.34505572"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80696"
                           xFract="0.39403474"
                           y3="1.27186"
                           yFract="0.14178662"
                           z3="7.68702"
                           zFract="0.34644516"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13712"
                           xFract="0.39739748"
                           y3="3.52675"
                           yFract="0.39316116"
                           z3="7.9112"
                           zFract="0.34941104"/>
                     <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="3.6390"
                           xFract="0.06728633"
                           y3="5.12282"
                           yFract="0.57109063"
                           z3="5.7215"
                           zFract="0.25071033"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9189"
                           xFract="0.06738613"
                           y3="7.34898"
                           yFract="0.81926236"
                           z3="5.88492"
                           zFract="0.25100442"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22551"
                           xFract="0.31831856"
                           y3="5.10466"
                           yFract="0.56906616"
                           z3="5.86742"
                           zFract="0.25015732"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50473"
                           xFract="0.31867137"
                           y3="7.32508"
                           yFract="0.816598"
                           z3="6.05541"
                           zFract="0.25162142"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7758"
                           xFract="0.14142698"
                           y3="5.76656"
                           yFract="0.64285459"
                           z3="7.85595"
                           zFract="0.34699341"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10466"
                           xFract="0.14401823"
                           y3="8.03308"
                           yFract="0.89552565"
                           z3="8.08242"
                           zFract="0.35005159"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40883"
                           xFract="0.39606087"
                           y3="5.76452"
                           yFract="0.64262718"
                           z3="8.0929"
                           zFract="0.35057127"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66782"
                           xFract="0.39126845"
                           y3="8.04238"
                           yFract="0.89656241"
                           z3="8.25522"
                           zFract="0.35078748"/>
                     <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="6.2199"
                           xFract="0.56887908"
                           y3="0.58282"
                           yFract="0.06497262"
                           z3="5.69195"
                           zFract="0.24945214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52575"
                           xFract="0.56850807"
                           y3="2.86263"
                           yFract="0.31912524"
                           z3="5.82037"
                           zFract="0.24793151"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82835"
                           xFract="0.81996359"
                           y3="0.60191"
                           yFract="0.06710077"
                           z3="5.82654"
                           zFract="0.24823941"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13098"
                           xFract="0.82044914"
                           y3="2.86069"
                           yFract="0.31890897"
                           z3="6.02212"
                           zFract="0.24992976"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3572"
                           xFract="0.63897597"
                           y3="1.30025"
                           yFract="0.14495153"
                           z3="7.80064"
                           zFract="0.34439613"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7747"
                           xFract="0.65234348"
                           y3="3.52701"
                           yFract="0.39319015"
                           z3="7.98025"
                           zFract="0.34505552"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97949"
                           xFract="0.89403493"
                           y3="1.27186"
                           yFract="0.14178662"
                           z3="8.00357"
                           zFract="0.34644496"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30965"
                           xFract="0.89739767"
                           y3="3.52675"
                           yFract="0.39316116"
                           z3="8.22776"
                           zFract="0.34941132"/>
                     <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="8.81153"
                           xFract="0.56728653"
                           y3="5.12282"
                           yFract="0.57109063"
                           z3="6.03805"
                           zFract="0.25071013"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09143"
                           xFract="0.56738632"
                           y3="7.34898"
                           yFract="0.81926236"
                           z3="6.20147"
                           zFract="0.25100422"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39804"
                           xFract="0.81831875"
                           y3="5.10466"
                           yFract="0.56906616"
                           z3="6.18397"
                           zFract="0.25015713"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67726"
                           xFract="0.81867156"
                           y3="7.32508"
                           yFract="0.816598"
                           z3="6.37197"
                           zFract="0.2516217"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94832"
                           xFract="0.6414262"
                           y3="5.76656"
                           yFract="0.64285459"
                           z3="8.17251"
                           zFract="0.34699371"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27719"
                           xFract="0.64401842"
                           y3="8.03308"
                           yFract="0.89552565"
                           z3="8.39898"
                           zFract="0.35005187"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58136"
                           xFract="0.89606107"
                           y3="5.76452"
                           yFract="0.64262718"
                           z3="8.40945"
                           zFract="0.35057107"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84034"
                           xFract="0.89126768"
                           y3="8.04238"
                           yFract="0.89656241"
                           z3="8.57177"
                           zFract="0.35078732"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.25422"
                           xFract="0.13323218"
                           y3="6.74693"
                           yFract="0.75214598"
                           z3="10.0313"
                           zFract="0.44654245"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="2.69545"
                           xFract="0.23897558"
                           y3="0.38859"
                           yFract="0.04331991"
                           z3="9.66782"
                           zFract="0.44740701"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.55095"
                           xFract="0.50839377"
                           y3="3.98903"
                           yFract="0.44469602"
                           z3="10.04879"
                           zFract="0.44534586"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.42675"
                           xFract="0.63323238"
                           y3="6.74693"
                           yFract="0.75214598"
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                  <formula concise="Br6Cu64">
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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="0.24343384"
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                           yFract="0.49343384"
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                           y3="0.60294"
                           yFract="0.06721559"
                           z3="5.51032"
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                           yFract="0.31903048"
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                           zFract="0.24988429"/>
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                           y3="1.30807"
                           yFract="0.1458233"
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                           y3="3.51538"
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                           yFract="0.14296607"
                           z3="7.68866"
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                           yFract="0.39247891"
                           z3="7.90838"
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                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.81994573"
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                           yFract="0.81677079"
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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"/>
                     <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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05609"
                           xFract="0.06964184"
                           y3="0.58426"
                           yFract="0.06513315"
                           z3="5.37358"
                           zFract="0.24933896"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36073"
                           xFract="0.06976971"
                           y3="2.85298"
                           yFract="0.31804946"
                           z3="5.50626"
                           zFract="0.2480412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64278"
                           xFract="0.31860627"
                           y3="0.60365"
                           yFract="0.06729474"
                           z3="5.51055"
                           zFract="0.24830073"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96093"
                           xFract="0.3205865"
                           y3="2.86253"
                           yFract="0.31911409"
                           z3="5.70417"
                           zFract="0.24985372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19591"
                           xFract="0.13933094"
                           y3="1.31342"
                           yFract="0.14641972"
                           z3="7.50005"
                           zFract="0.3450944"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58956"
                           xFract="0.15221276"
                           y3="3.50741"
                           yFract="0.39100515"
                           z3="7.68182"
                           zFract="0.34597919"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79839"
                           xFract="0.39221676"
                           y3="1.28968"
                           yFract="0.14377319"
                           z3="7.68979"
                           zFract="0.34657073"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13487"
                           xFract="0.39775251"
                           y3="3.51644"
                           yFract="0.39201181"
                           z3="7.90645"
                           zFract="0.3492108"/>
                     <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="3.63672"
                           xFract="0.06702485"
                           y3="5.12356"
                           yFract="0.57117312"
                           z3="5.69139"
                           zFract="0.249296"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91358"
                           xFract="0.06629879"
                           y3="7.3593"
                           yFract="0.82041283"
                           z3="5.87827"
                           zFract="0.25068899"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22725"
                           xFract="0.31854895"
                           y3="5.10354"
                           yFract="0.5689413"
                           z3="5.86224"
                           zFract="0.24990994"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51109"
                           xFract="0.31914122"
                           y3="7.32769"
                           yFract="0.81688896"
                           z3="6.06261"
                           zFract="0.25193819"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78809"
                           xFract="0.14244839"
                           y3="5.76956"
                           yFract="0.64318903"
                           z3="7.85425"
                           zFract="0.34687278"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09478"
                           xFract="0.14326865"
                           y3="8.02938"
                           yFract="0.89511317"
                           z3="8.08048"
                           zFract="0.34999481"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39297"
                           xFract="0.39435951"
                           y3="5.76755"
                           yFract="0.64296496"
                           z3="8.10877"
                           zFract="0.35136024"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6835"
                           xFract="0.3934433"
                           y3="8.03051"
                           yFract="0.89523915"
                           z3="8.25814"
                           zFract="0.35089974"/>
                     <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="6.22862"
                           xFract="0.56964203"
                           y3="0.58426"
                           yFract="0.06513315"
                           z3="5.69013"
                           zFract="0.24933876"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53326"
                           xFract="0.5697699"
                           y3="2.85298"
                           yFract="0.31804946"
                           z3="5.82282"
                           zFract="0.24804147"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81531"
                           xFract="0.81860646"
                           y3="0.60365"
                           yFract="0.06729474"
                           z3="5.82711"
                           zFract="0.24830101"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.13346"
                           xFract="0.82058669"
                           y3="2.86253"
                           yFract="0.31911409"
                           z3="6.02072"
                           zFract="0.24985352"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36844"
                           xFract="0.63933113"
                           y3="1.31342"
                           yFract="0.14641972"
                           z3="7.8166"
                           zFract="0.34509421"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.76209"
                           xFract="0.65221295"
                           y3="3.50741"
                           yFract="0.39100515"
                           z3="7.99838"
                           zFract="0.34597946"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97092"
                           xFract="0.89221695"
                           y3="1.28968"
                           yFract="0.14377319"
                           z3="8.00634"
                           zFract="0.34657053"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30739"
                           xFract="0.89775174"
                           y3="3.51644"
                           yFract="0.39201181"
                           z3="8.22301"
                           zFract="0.3492111"/>
                     <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="8.80925"
                           xFract="0.56702504"
                           y3="5.12356"
                           yFract="0.57117312"
                           z3="6.00795"
                           zFract="0.24929628"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08611"
                           xFract="0.56629898"
                           y3="7.3593"
                           yFract="0.82041283"
                           z3="6.19483"
                           zFract="0.25068926"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39978"
                           xFract="0.81854914"
                           y3="5.10354"
                           yFract="0.5689413"
                           z3="6.17879"
                           zFract="0.24990974"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68362"
                           xFract="0.81914141"
                           y3="7.32769"
                           yFract="0.81688896"
                           z3="6.37917"
                           zFract="0.25193847"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96062"
                           xFract="0.64244858"
                           y3="5.76956"
                           yFract="0.64318903"
                           z3="8.1708"
                           zFract="0.34687258"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26731"
                           xFract="0.64326884"
                           y3="8.02938"
                           yFract="0.89511317"
                           z3="8.39703"
                           zFract="0.34999462"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5655"
                           xFract="0.89435971"
                           y3="5.76755"
                           yFract="0.64296496"
                           z3="8.42532"
                           zFract="0.35136004"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85602"
                           xFract="0.89344253"
                           y3="8.03051"
                           yFract="0.89523915"
                           z3="8.5747"
                           zFract="0.35090004"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.22426"
                           xFract="0.12978858"
                           y3="6.75679"
                           yFract="0.75324518"
                           z3="10.03024"
                           zFract="0.44656246"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="2.73733"
                           xFract="0.24441661"
                           y3="0.36351"
                           yFract="0.040524"
                           z3="9.65842"
                           zFract="0.44688485"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.54302"
                           xFract="0.50656602"
                           y3="4.00814"
                           yFract="0.44682639"
                           z3="10.0263"
                           zFract="0.44427643"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.39679"
                           xFract="0.62978877"
                           y3="6.75679"
                           yFract="0.75324518"
                           z3="10.34679"
                           zFract="0.44656226"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.90986"
                           xFract="0.7444168"
                           y3="0.36351"
                           yFract="0.040524"
                           z3="9.97497"
                           zFract="0.44688465"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="2.37049"
                           xFract="0.00656583"
                           y3="4.00814"
                           yFract="0.44682639"
                           z3="9.70975"
                           zFract="0.44427662"/>
                  </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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
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               <molecule id="calculation.position.16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05677"
                           xFract="0.06942214"
                           y3="0.5894"
                           yFract="0.06570616"
                           z3="5.37632"
                           zFract="0.2494576"/>
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                           xFract="0.07035794"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.50852"
                           zFract="0.24813915"/>
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                           x3="3.64194"
                           xFract="0.31843844"
                           y3="0.60521"
                           yFract="0.06746865"
                           z3="5.51252"
                           zFract="0.24839343"/>
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                           x3="4.95712"
                           xFract="0.32004884"
                           y3="2.86558"
                           yFract="0.31945411"
                           z3="5.71045"
                           zFract="0.25015571"/>
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                           x3="2.19657"
                           xFract="0.13947859"
                           y3="1.31191"
                           yFract="0.14625138"
                           z3="7.50443"
                           zFract="0.34530154"/>
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                           x3="3.59381"
                           xFract="0.1527041"
                           y3="3.50596"
                           yFract="0.3908435"
                           z3="7.67797"
                           zFract="0.34578782"/>
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                           x3="4.8005"
                           xFract="0.3922097"
                           y3="1.29348"
                           yFract="0.14419681"
                           z3="7.68786"
                           zFract="0.3464673"/>
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                           x3="6.1235"
                           xFract="0.39682447"
                           y3="3.51336"
                           yFract="0.39166845"
                           z3="7.89924"
                           zFract="0.3489088"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06742463"
                           y3="5.11744"
                           yFract="0.57049087"
                           z3="5.68894"
                           zFract="0.24918891"/>
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                           xFract="0.06620474"
                           y3="7.36075"
                           yFract="0.82057448"
                           z3="5.86958"
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                           xFract="0.31858844"
                           y3="5.10309"
                           yFract="0.56889113"
                           z3="5.85805"
                           zFract="0.2497127"/>
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                           xFract="0.31931873"
                           y3="7.3270"
                           yFract="0.81681204"
                           z3="6.06224"
                           zFract="0.25191774"/>
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                           xFract="0.14307149"
                           y3="5.76384"
                           yFract="0.64255137"
                           z3="7.84874"
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                           xFract="0.14318482"
                           y3="8.03129"
                           yFract="0.8953261"
                           z3="8.07797"
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                           x3="7.38839"
                           xFract="0.39375631"
                           y3="5.77044"
                           yFract="0.64328714"
                           z3="8.10689"
                           zFract="0.35127998"/>
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                           x3="8.68738"
                           xFract="0.3941882"
                           y3="8.02385"
                           yFract="0.89449669"
                           z3="8.2566"
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05711"
                           xFract="0.06931562"
                           y3="0.59191"
                           yFract="0.06598597"
                           z3="5.37765"
                           zFract="0.24951514"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36749"
                           xFract="0.07064528"
                           y3="2.84898"
                           yFract="0.31760354"
                           z3="5.50961"
                           zFract="0.24818632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64153"
                           xFract="0.31835661"
                           y3="0.60597"
                           yFract="0.06755338"
                           z3="5.51348"
                           zFract="0.24843861"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95527"
                           xFract="0.31978727"
                           y3="2.86707"
                           yFract="0.31962021"
                           z3="5.71351"
                           zFract="0.25030284"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19688"
                           xFract="0.13954909"
                           y3="1.31118"
                           yFract="0.14617"
                           z3="7.50657"
                           zFract="0.34540276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59588"
                           xFract="0.15294307"
                           y3="3.50526"
                           yFract="0.39076546"
                           z3="7.6761"
                           zFract="0.34569485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80152"
                           xFract="0.39220557"
                           y3="1.29533"
                           yFract="0.14440305"
                           z3="7.68692"
                           zFract="0.34641694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11797"
                           xFract="0.39637321"
                           y3="3.51186"
                           yFract="0.39150123"
                           z3="7.89573"
                           zFract="0.34876177"/>
                     <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="3.63764"
                           xFract="0.06761856"
                           y3="5.11447"
                           yFract="0.57015977"
                           z3="5.68775"
                           zFract="0.2491369"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91337"
                           xFract="0.06615854"
                           y3="7.36146"
                           yFract="0.82065363"
                           z3="5.86534"
                           zFract="0.25007634"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22747"
                           xFract="0.31860742"
                           y3="5.10287"
                           yFract="0.56886661"
                           z3="5.85601"
                           zFract="0.24961668"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51323"
                           xFract="0.31940472"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="6.06206"
                           zFract="0.25190778"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79279"
                           xFract="0.14337528"
                           y3="5.76105"
                           yFract="0.64224034"
                           z3="7.84605"
                           zFract="0.3464868"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09512"
                           xFract="0.1431438"
                           y3="8.03222"
                           yFract="0.89542978"
                           z3="8.07676"
                           zFract="0.34981369"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38616"
                           xFract="0.393463"
                           y3="5.77184"
                           yFract="0.64344321"
                           z3="8.10597"
                           zFract="0.3512407"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68927"
                           xFract="0.39455082"
                           y3="8.02061"
                           yFract="0.8941355"
                           z3="8.25585"
                           zFract="0.35079165"/>
                     <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="6.22963"
                           xFract="0.56931485"
                           y3="0.59191"
                           yFract="0.06598597"
                           z3="5.6942"
                           zFract="0.24951497"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.54001"
                           xFract="0.57064451"
                           y3="2.84898"
                           yFract="0.31760354"
                           z3="5.82617"
                           zFract="0.24818663"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81406"
                           xFract="0.8183568"
                           y3="0.60597"
                           yFract="0.06755338"
                           z3="5.83003"
                           zFract="0.24843841"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1278"
                           xFract="0.81978746"
                           y3="2.86707"
                           yFract="0.31962021"
                           z3="6.03006"
                           zFract="0.25030265"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36941"
                           xFract="0.63954929"
                           y3="1.31118"
                           yFract="0.14617"
                           z3="7.82312"
                           zFract="0.34540257"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.76841"
                           xFract="0.65294326"
                           y3="3.50526"
                           yFract="0.39076546"
                           z3="7.99265"
                           zFract="0.34569465"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97405"
                           xFract="0.89220576"
                           y3="1.29533"
                           yFract="0.14440305"
                           z3="8.00348"
                           zFract="0.34641722"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2905"
                           xFract="0.89637341"
                           y3="3.51186"
                           yFract="0.39150123"
                           z3="8.21228"
                           zFract="0.34876157"/>
                     <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="8.81017"
                           xFract="0.56761875"
                           y3="5.11447"
                           yFract="0.57015977"
                           z3="6.0043"
                           zFract="0.24913671"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0859"
                           xFract="0.56615874"
                           y3="7.36146"
                           yFract="0.82065363"
                           z3="6.1819"
                           zFract="0.25007662"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4000"
                           xFract="0.81860762"
                           y3="5.10287"
                           yFract="0.56886661"
                           z3="6.17256"
                           zFract="0.24961648"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68576"
                           xFract="0.81940491"
                           y3="7.32667"
                           yFract="0.81677525"
                           z3="6.37861"
                           zFract="0.25190759"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96531"
                           xFract="0.64337451"
                           y3="5.76105"
                           yFract="0.64224034"
                           z3="8.16261"
                           zFract="0.34648711"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26764"
                           xFract="0.64314303"
                           y3="8.03222"
                           yFract="0.89542978"
                           z3="8.39331"
                           zFract="0.34981353"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55868"
                           xFract="0.89346223"
                           y3="5.77184"
                           yFract="0.64344321"
                           z3="8.42253"
                           zFract="0.35124101"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8618"
                           xFract="0.89455101"
                           y3="8.02061"
                           yFract="0.8941355"
                           z3="8.5724"
                           zFract="0.35079146"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.21384"
                           xFract="0.12862807"
                           y3="6.75955"
                           yFract="0.75355286"
                           z3="10.03879"
                           zFract="0.44699105"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="2.76242"
                           xFract="0.24696798"
                           y3="0.36124"
                           yFract="0.04027094"
                           z3="9.65583"
                           zFract="0.44669412"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.5258"
                           xFract="0.50402907"
                           y3="4.02385"
                           yFract="0.44857774"
                           z3="10.03041"
                           zFract="0.44449366"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.38637"
                           xFract="0.62862826"
                           y3="6.75955"
                           yFract="0.75355286"
                           z3="10.35535"
                           zFract="0.44699132"/>
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                           id="a69"
                           x3="7.93495"
                           xFract="0.74696817"
                           y3="0.36124"
                           yFract="0.04027094"
                           z3="9.97238"
                           zFract="0.44669393"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="2.35328"
                           xFract="0.00402984"
                           y3="4.02385"
                           yFract="0.44857774"
                           z3="9.71385"
                           zFract="0.44449336"/>
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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 a56" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
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               <molecule id="calculation.position.18">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           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="1.05602"
                           xFract="0.06893094"
                           y3="0.59694"
                           yFract="0.06654671"
                           z3="5.38001"
                           zFract="0.24962115"/>
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                           id="a10"
                           x3="2.36777"
                           xFract="0.0707301"
                           y3="2.84794"
                           yFract="0.3174876"
                           z3="5.51101"
                           zFract="0.24825326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64395"
                           xFract="0.3186022"
                           y3="0.60576"
                           yFract="0.06752997"
                           z3="5.51553"
                           zFract="0.24852863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95444"
                           xFract="0.3196354"
                           y3="2.86836"
                           yFract="0.31976402"
                           z3="5.71176"
                           zFract="0.25022057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19624"
                           xFract="0.13967381"
                           y3="1.30782"
                           yFract="0.14579543"
                           z3="7.51143"
                           zFract="0.34563937"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58805"
                           xFract="0.15184522"
                           y3="3.5114"
                           yFract="0.39144995"
                           z3="7.68034"
                           zFract="0.3459071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80395"
                           xFract="0.39266536"
                           y3="1.29128"
                           yFract="0.14395156"
                           z3="7.68764"
                           zFract="0.34645064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11372"
                           xFract="0.39597849"
                           y3="3.51157"
                           yFract="0.3914689"
                           z3="7.89199"
                           zFract="0.34859817"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63695"
                           xFract="0.06776454"
                           y3="5.11064"
                           yFract="0.56973281"
                           z3="5.69028"
                           zFract="0.24926458"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91525"
                           xFract="0.06638747"
                           y3="7.36061"
                           yFract="0.82055887"
                           z3="5.85825"
                           zFract="0.24973805"/>
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                           x3="6.22931"
                           xFract="0.31879473"
                           y3="5.1027"
                           yFract="0.56884766"
                           z3="5.85041"
                           zFract="0.24934762"/>
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                           id="a28"
                           x3="7.51333"
                           xFract="0.31947547"
                           y3="7.32557"
                           yFract="0.81665262"
                           z3="6.0596"
                           zFract="0.25179334"/>
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                           id="a29"
                           x3="4.79384"
                           xFract="0.14363227"
                           y3="5.75825"
                           yFract="0.6419282"
                           z3="7.84279"
                           zFract="0.34633474"/>
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                           x3="6.09597"
                           xFract="0.14323152"
                           y3="8.03212"
                           yFract="0.89541863"
                           z3="8.07573"
                           zFract="0.34976284"/>
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                           id="a31"
                           x3="7.38435"
                           xFract="0.39334357"
                           y3="5.77084"
                           yFract="0.64333173"
                           z3="8.10066"
                           zFract="0.35099723"/>
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                           x3="8.69288"
                           xFract="0.39526462"
                           y3="8.01404"
                           yFract="0.89340308"
                           z3="8.25281"
                           zFract="0.35064887"/>
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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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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="2.18366"
                           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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                           yFract="0.06654671"
                           z3="5.69656"
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                           z3="5.82756"
                           zFract="0.24825307"/>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           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="1.05526"
                           xFract="0.06866367"
                           y3="0.60043"
                           yFract="0.06693578"
                           z3="5.38165"
                           zFract="0.24969484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36797"
                           xFract="0.07078942"
                           y3="2.84722"
                           yFract="0.31740734"
                           z3="5.51198"
                           zFract="0.24829962"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64563"
                           xFract="0.31877292"
                           y3="0.60561"
                           yFract="0.06751324"
                           z3="5.51695"
                           zFract="0.24859099"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95387"
                           xFract="0.31953088"
                           y3="2.86925"
                           yFract="0.31986324"
                           z3="5.71055"
                           zFract="0.25016368"/>
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                           id="a13"
                           x3="2.1958"
                           xFract="0.13976011"
                           y3="1.3055"
                           yFract="0.1455368"
                           z3="7.51481"
                           zFract="0.34580388"/>
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                           id="a14"
                           x3="3.58261"
                           xFract="0.15108281"
                           y3="3.51566"
                           yFract="0.39192485"
                           z3="7.68327"
                           zFract="0.34605383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80564"
                           xFract="0.39298477"
                           y3="1.28847"
                           yFract="0.1436383"
                           z3="7.68815"
                           zFract="0.3464745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11078"
                           xFract="0.39570596"
                           y3="3.51136"
                           yFract="0.39144549"
                           z3="7.8894"
                           zFract="0.34848489"/>
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                           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="3.63647"
                           xFract="0.0678653"
                           y3="5.10799"
                           yFract="0.56943738"
                           z3="5.69204"
                           zFract="0.24935337"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91655"
                           xFract="0.0665459"
                           y3="7.36002"
                           yFract="0.8204931"
                           z3="5.85333"
                           zFract="0.2495033"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23058"
                           xFract="0.31892415"
                           y3="5.10258"
                           yFract="0.56883428"
                           z3="5.84653"
                           zFract="0.24916121"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5134"
                           xFract="0.319525"
                           y3="7.3248"
                           yFract="0.81656678"
                           z3="6.0579"
                           zFract="0.25171427"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79458"
                           xFract="0.14381153"
                           y3="5.75631"
                           yFract="0.64171193"
                           z3="7.84053"
                           zFract="0.34622929"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09656"
                           xFract="0.14329244"
                           y3="8.03205"
                           yFract="0.89541083"
                           z3="8.07502"
                           zFract="0.34972778"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3831"
                           xFract="0.3932605"
                           y3="5.77016"
                           yFract="0.64325592"
                           z3="8.09698"
                           zFract="0.35082846"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69538"
                           xFract="0.39575894"
                           y3="8.00949"
                           yFract="0.89289584"
                           z3="8.2507"
                           zFract="0.35054977"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.22779"
                           xFract="0.56866386"
                           y3="0.60043"
                           yFract="0.06693578"
                           z3="5.6982"
                           zFract="0.24969465"/>
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                           xFract="0.57078961"
                           y3="2.84722"
                           yFract="0.31740734"
                           z3="5.82853"
                           zFract="0.24829943"/>
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                           xFract="0.81877311"
                           y3="0.60561"
                           yFract="0.06751324"
                           z3="5.83351"
                           zFract="0.24859127"/>
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                           xFract="0.81953107"
                           y3="2.86925"
                           yFract="0.31986324"
                           z3="6.0271"
                           zFract="0.25016348"/>
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                           xFract="0.6397603"
                           y3="1.3055"
                           yFract="0.1455368"
                           z3="7.83136"
                           zFract="0.34580368"/>
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                           xFract="0.651083"
                           y3="3.51566"
                           yFract="0.39192485"
                           z3="7.99983"
                           zFract="0.34605411"/>
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                           xFract="0.892984"
                           y3="1.28847"
                           yFract="0.1436383"
                           z3="8.0047"
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                           z3="8.20596"
                           zFract="0.34848517"/>
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                           z3="2.22348"
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                           z3="4.28107"
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                           zFract="0.24916104"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
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               <molecule id="calculation.position.20">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05376"
                           xFract="0.06813162"
                           y3="0.6074"
                           yFract="0.06771279"
                           z3="5.38492"
                           zFract="0.24984171"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36837"
                           xFract="0.07090805"
                           y3="2.84578"
                           yFract="0.31724681"
                           z3="5.51392"
                           zFract="0.24839234"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6490"
                           xFract="0.31911423"
                           y3="0.60533"
                           yFract="0.06748203"
                           z3="5.5198"
                           zFract="0.24871611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95273"
                           xFract="0.31932128"
                           y3="2.87104"
                           yFract="0.32006279"
                           z3="5.70813"
                           zFract="0.25004988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19491"
                           xFract="0.1399323"
                           y3="1.30085"
                           yFract="0.14501842"
                           z3="7.52156"
                           zFract="0.34613247"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57174"
                           xFract="0.14955894"
                           y3="3.52418"
                           yFract="0.39287466"
                           z3="7.68915"
                           zFract="0.34634821"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80901"
                           xFract="0.39362261"
                           y3="1.28285"
                           yFract="0.14301178"
                           z3="7.68915"
                           zFract="0.34652132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10489"
                           xFract="0.39515937"
                           y3="3.51095"
                           yFract="0.39139978"
                           z3="7.88422"
                           zFract="0.34825834"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6355"
                           xFract="0.06806641"
                           y3="5.10268"
                           yFract="0.56884543"
                           z3="5.69556"
                           zFract="0.249531"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91915"
                           xFract="0.0668622"
                           y3="7.35885"
                           yFract="0.82036267"
                           z3="5.84349"
                           zFract="0.2490338"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23312"
                           xFract="0.31918301"
                           y3="5.10234"
                           yFract="0.56880752"
                           z3="5.83876"
                           zFract="0.24878793"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51354"
                           xFract="0.31962294"
                           y3="7.32328"
                           yFract="0.81639733"
                           z3="6.0545"
                           zFract="0.2515561"/>
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                           id="a29"
                           x3="4.79604"
                           xFract="0.14416812"
                           y3="5.75243"
                           yFract="0.64127939"
                           z3="7.8360"
                           zFract="0.34601797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09775"
                           xFract="0.1434158"
                           y3="8.0319"
                           yFract="0.8953941"
                           z3="8.0736"
                           zFract="0.34965764"/>
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                           id="a31"
                           x3="7.38059"
                           xFract="0.3930945"
                           y3="5.76878"
                           yFract="0.64310208"
                           z3="8.08962"
                           zFract="0.35049099"/>
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                           id="a32"
                           x3="8.70038"
                           xFract="0.39674815"
                           y3="8.00038"
                           yFract="0.89188026"
                           z3="8.24649"
                           zFract="0.35035206"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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="6.22628"
                           xFract="0.56813085"
                           y3="0.6074"
                           yFract="0.06771279"
                           z3="5.70148"
                           zFract="0.24984202"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5409"
                           xFract="0.57090824"
                           y3="2.84578"
                           yFract="0.31724681"
                           z3="5.83047"
                           zFract="0.24839215"/>
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                           y3="0.60533"
                           yFract="0.06748203"
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                     <bond atomRefs2="a46 a67" order="S"/>
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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"/>
                     <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"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a61 a68" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           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="1.05672"
                           xFract="0.06876148"
                           y3="0.60121"
                           yFract="0.06702273"
                           z3="5.38237"
                           zFract="0.24972328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36527"
                           xFract="0.07063504"
                           y3="2.8453"
                           yFract="0.3171933"
                           z3="5.51371"
                           zFract="0.24839219"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64664"
                           xFract="0.3190216"
                           y3="0.60289"
                           yFract="0.06721002"
                           z3="5.51823"
                           zFract="0.24865297"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95121"
                           xFract="0.3192843"
                           y3="2.86906"
                           yFract="0.31984206"
                           z3="5.70959"
                           zFract="0.25012641"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1968"
                           xFract="0.14006224"
                           y3="1.3018"
                           yFract="0.14512432"
                           z3="7.5183"
                           zFract="0.34597172"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57275"
                           xFract="0.15019078"
                           y3="3.51456"
                           yFract="0.39180223"
                           z3="7.6878"
                           zFract="0.34629771"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80153"
                           xFract="0.39277406"
                           y3="1.28511"
                           yFract="0.14326373"
                           z3="7.69409"
                           zFract="0.34677204"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10672"
                           xFract="0.39540902"
                           y3="3.50964"
                           yFract="0.39125375"
                           z3="7.88421"
                           zFract="0.34825477"/>
                     <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="3.63659"
                           xFract="0.06787468"
                           y3="5.10803"
                           yFract="0.56944184"
                           z3="5.69315"
                           zFract="0.24940529"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92039"
                           xFract="0.06708258"
                           y3="7.35704"
                           yFract="0.82016089"
                           z3="5.85123"
                           zFract="0.24939819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23183"
                           xFract="0.31909552"
                           y3="5.10167"
                           yFract="0.56873283"
                           z3="5.84072"
                           zFract="0.24888518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51365"
                           xFract="0.31945643"
                           y3="7.32647"
                           yFract="0.81675295"
                           z3="6.05421"
                           zFract="0.25153678"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79577"
                           xFract="0.14377496"
                           y3="5.75904"
                           yFract="0.64201627"
                           z3="7.83653"
                           zFract="0.3460327"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09977"
                           xFract="0.14397202"
                           y3="8.0254"
                           yFract="0.89466948"
                           z3="8.07248"
                           zFract="0.34960986"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39313222"
                           y3="5.77059"
                           yFract="0.64330386"
                           z3="8.08458"
                           zFract="0.35024621"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69811"
                           xFract="0.39644321"
                           y3="8.00192"
                           yFract="0.89205194"
                           z3="8.24402"
                           zFract="0.35023958"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22925"
                           xFract="0.56876168"
                           y3="0.60121"
                           yFract="0.06702273"
                           z3="5.69893"
                           zFract="0.24972355"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5378"
                           xFract="0.57063523"
                           y3="2.8453"
                           yFract="0.3171933"
                           z3="5.83026"
                           zFract="0.24839199"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81916"
                           xFract="0.81902082"
                           y3="0.60289"
                           yFract="0.06721002"
                           z3="5.83478"
                           zFract="0.2486528"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12374"
                           xFract="0.8192845"
                           y3="2.86906"
                           yFract="0.31984206"
                           z3="6.02615"
                           zFract="0.25012668"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36933"
                           xFract="0.64006243"
                           y3="1.3018"
                           yFract="0.14512432"
                           z3="7.83485"
                           zFract="0.34597153"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74528"
                           xFract="0.65019097"
                           y3="3.51456"
                           yFract="0.39180223"
                           z3="8.00436"
                           zFract="0.34629798"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97406"
                           xFract="0.89277426"
                           y3="1.28511"
                           yFract="0.14326373"
                           z3="8.01064"
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</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>
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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="1.06173"
                           xFract="0.06947012"
                           y3="0.59717"
                           yFract="0.06657235"
                           z3="5.38139"
                           zFract="0.24966936"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35809"
                           xFract="0.07014201"
                           y3="2.84168"
                           yFract="0.31678974"
                           z3="5.51642"
                           zFract="0.24854673"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64627"
                           xFract="0.31935567"
                           y3="0.59623"
                           yFract="0.06646756"
                           z3="5.51899"
                           zFract="0.24870099"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94546"
                           xFract="0.31884065"
                           y3="2.86704"
                           yFract="0.31961687"
                           z3="5.70926"
                           zFract="0.25013081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20011"
                           xFract="0.14067929"
                           y3="1.29645"
                           yFract="0.14452791"
                           z3="7.5213"
                           zFract="0.34611256"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55714"
                           xFract="0.1492466"
                           y3="3.50439"
                           yFract="0.39066848"
                           z3="7.6942"
                           zFract="0.34666149"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7882"
                           xFract="0.39168877"
                           y3="1.28145"
                           yFract="0.14285571"
                           z3="7.70829"
                           zFract="0.34748614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10154"
                           xFract="0.39513042"
                           y3="3.50564"
                           yFract="0.39080783"
                           z3="7.87553"
                           zFract="0.34786714"/>
                     <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="3.63773"
                           xFract="0.06772332"
                           y3="5.11274"
                           yFract="0.56996691"
                           z3="5.69292"
                           zFract="0.24938329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9279"
                           xFract="0.06817281"
                           y3="7.35048"
                           yFract="0.81942958"
                           z3="5.8544"
                           zFract="0.24953694"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23279"
                           xFract="0.31930493"
                           y3="5.09957"
                           yFract="0.56849872"
                           z3="5.8327"
                           zFract="0.24850778"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51416"
                           xFract="0.31919864"
                           y3="7.3320"
                           yFract="0.81736943"
                           z3="6.04781"
                           zFract="0.25122432"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79753"
                           xFract="0.14337423"
                           y3="5.76932"
                           yFract="0.64316228"
                           z3="7.83032"
                           zFract="0.34571765"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10689"
                           xFract="0.14558986"
                           y3="8.00866"
                           yFract="0.89280331"
                           z3="8.06728"
                           zFract="0.3493721"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38145"
                           xFract="0.39294996"
                           y3="5.77288"
                           yFract="0.64355915"
                           z3="8.05951"
                           zFract="0.34906199"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.70069"
                           xFract="0.3973201"
                           y3="7.99062"
                           yFract="0.89079222"
                           z3="8.23073"
                           zFract="0.34962439"/>
                     <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="6.23426"
                           xFract="0.56947031"
                           y3="0.59717"
                           yFract="0.06657235"
                           z3="5.69794"
                           zFract="0.24966917"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53061"
                           xFract="0.57014124"
                           y3="2.84168"
                           yFract="0.31678974"
                           z3="5.83298"
                           zFract="0.24854703"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81879"
                           xFract="0.8193549"
                           y3="0.59623"
                           yFract="0.06646756"
                           z3="5.83554"
                           zFract="0.24870083"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11799"
                           xFract="0.81884085"
                           y3="2.86704"
                           yFract="0.31961687"
                           z3="6.02581"
                           zFract="0.25013062"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37263"
                           xFract="0.64067852"
                           y3="1.29645"
                           yFract="0.14452791"
                           z3="7.83786"
                           zFract="0.34611286"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72967"
                           xFract="0.64924679"
                           y3="3.50439"
                           yFract="0.39066848"
                           z3="8.01076"
                           zFract="0.34666177"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96072"
                           xFract="0.891688"
                           y3="1.28145"
                           yFract="0.14285571"
                           z3="8.02485"
                           zFract="0.34748645"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27407"
                           xFract="0.89513061"
                           y3="3.50564"
                           yFract="0.39080783"
                           z3="8.19208"
                           zFract="0.34786695"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
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                  <formula concise="Br6Cu64">
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                     <bond atomRefs2="a33 a35" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05798"
                           xFract="0.06912595"
                           y3="0.59684"
                           yFract="0.06653557"
                           z3="5.38444"
                           zFract="0.24982454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35987"
                           xFract="0.07025854"
                           y3="2.84268"
                           yFract="0.31690122"
                           z3="5.51382"
                           zFract="0.24841733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64756"
                           xFract="0.31934931"
                           y3="0.59859"
                           yFract="0.06673066"
                           z3="5.51778"
                           zFract="0.24863628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94423"
                           xFract="0.31885392"
                           y3="2.86466"
                           yFract="0.31935154"
                           z3="5.71302"
                           zFract="0.25031562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19476"
                           xFract="0.14023599"
                           y3="1.29512"
                           yFract="0.14437964"
                           z3="7.51759"
                           zFract="0.34595529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56446"
                           xFract="0.14980147"
                           y3="3.50714"
                           yFract="0.39097505"
                           z3="7.69161"
                           zFract="0.34651366"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79227"
                           xFract="0.39209663"
                           y3="1.28119"
                           yFract="0.14282672"
                           z3="7.70668"
                           zFract="0.34739892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09989"
                           xFract="0.39494093"
                           y3="3.50618"
                           yFract="0.39086803"
                           z3="7.87757"
                           zFract="0.34796719"/>
                     <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="3.63842"
                           xFract="0.06790553"
                           y3="5.11066"
                           yFract="0.56973503"
                           z3="5.69129"
                           zFract="0.24930792"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92581"
                           xFract="0.06781085"
                           y3="7.35336"
                           yFract="0.81975064"
                           z3="5.85262"
                           zFract="0.24945423"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23112"
                           xFract="0.31918459"
                           y3="5.09883"
                           yFract="0.56841623"
                           z3="5.83563"
                           zFract="0.24865198"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51566"
                           xFract="0.31941416"
                           y3="7.33073"
                           yFract="0.81722786"
                           z3="6.04675"
                           zFract="0.25117213"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79366"
                           xFract="0.14355101"
                           y3="5.7594"
                           yFract="0.6420564"
                           z3="7.82827"
                           zFract="0.34564873"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10722"
                           xFract="0.14517307"
                           y3="8.01674"
                           yFract="0.89370407"
                           z3="8.06568"
                           zFract="0.34928221"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38408"
                           xFract="0.39338577"
                           y3="5.76961"
                           yFract="0.64319461"
                           z3="8.06414"
                           zFract="0.34927816"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69691"
                           xFract="0.39650491"
                           y3="7.99872"
                           yFract="0.89169521"
                           z3="8.23546"
                           zFract="0.34984478"/>
                     <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="6.2305"
                           xFract="0.56912518"
                           y3="0.59684"
                           yFract="0.06653557"
                           z3="5.70099"
                           zFract="0.24982437"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53239"
                           xFract="0.57025777"
                           y3="2.84268"
                           yFract="0.31690122"
                           z3="5.83038"
                           zFract="0.24841764"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82009"
                           xFract="0.81934951"
                           y3="0.59859"
                           yFract="0.06673066"
                           z3="5.83433"
                           zFract="0.24863608"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11676"
                           xFract="0.81885411"
                           y3="2.86466"
                           yFract="0.31935154"
                           z3="6.02958"
                           zFract="0.2503159"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36729"
                           xFract="0.64023619"
                           y3="1.29512"
                           yFract="0.14437964"
                           z3="7.83415"
                           zFract="0.34595557"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73699"
                           xFract="0.64980166"
                           y3="3.50714"
                           yFract="0.39097505"
                           z3="8.00817"
                           zFract="0.34651394"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9648"
                           xFract="0.89209682"
                           y3="1.28119"
                           yFract="0.14282672"
                           z3="8.02324"
                           zFract="0.3473992"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27242"
                           xFract="0.89494113"
                           y3="3.50618"
                           yFract="0.39086803"
                           z3="8.19413"
                           zFract="0.34796746"/>
                     <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="8.81095"
                           xFract="0.56790572"
                           y3="5.11066"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05521"
                           xFract="0.06913807"
                           y3="0.5918"
                           yFract="0.06597371"
                           z3="5.38997"
                           zFract="0.25010169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35605"
                           xFract="0.06998369"
                           y3="2.84098"
                           yFract="0.3167117"
                           z3="5.51111"
                           zFract="0.24830342"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64996"
                           xFract="0.31969348"
                           y3="0.59657"
                           yFract="0.06650547"
                           z3="5.51597"
                           zFract="0.24854739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93545"
                           xFract="0.31840947"
                           y3="2.85738"
                           yFract="0.31853997"
                           z3="5.72079"
                           zFract="0.25071947"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18674"
                           xFract="0.13993665"
                           y3="1.28655"
                           yFract="0.14342426"
                           z3="7.5128"
                           zFract="0.3457669"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5636"
                           xFract="0.149991"
                           y3="3.50223"
                           yFract="0.39042768"
                           z3="7.69285"
                           zFract="0.34658281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78686"
                           xFract="0.3918219"
                           y3="1.27672"
                           yFract="0.14232841"
                           z3="7.71835"
                           zFract="0.34797224"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09081"
                           xFract="0.39423648"
                           y3="3.50306"
                           yFract="0.39052021"
                           z3="7.87272"
                           zFract="0.34776992"/>
                     <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="3.64112"
                           xFract="0.06813765"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.68754"
                           zFract="0.24912245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92932"
                           xFract="0.06819346"
                           y3="7.35258"
                           yFract="0.81966369"
                           z3="5.85218"
                           zFract="0.24942466"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22856"
                           xFract="0.31915037"
                           y3="5.09499"
                           yFract="0.56798815"
                           z3="5.8334"
                           zFract="0.24856064"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51945"
                           xFract="0.31960504"
                           y3="7.33389"
                           yFract="0.81758013"
                           z3="6.03762"
                           zFract="0.25072544"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78719"
                           xFract="0.143507"
                           y3="5.74893"
                           yFract="0.64088921"
                           z3="7.81723"
                           zFract="0.34516435"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11554"
                           xFract="0.14600064"
                           y3="8.01632"
                           yFract="0.89365725"
                           z3="8.05667"
                           zFract="0.34883409"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38914"
                           xFract="0.39413034"
                           y3="5.76501"
                           yFract="0.6426818"
                           z3="8.0474"
                           zFract="0.34848196"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6915"
                           xFract="0.39567987"
                           y3="8.00416"
                           yFract="0.89230166"
                           z3="8.23149"
                           zFract="0.34966412"/>
                     <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="6.22774"
                           xFract="0.56913826"
                           y3="0.5918"
                           yFract="0.06597371"
                           z3="5.70653"
                           zFract="0.25010196"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52857"
                           xFract="0.56998292"
                           y3="2.84098"
                           yFract="0.3167117"
                           z3="5.82766"
                           zFract="0.24830325"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82249"
                           xFract="0.81969367"
                           y3="0.59657"
                           yFract="0.06650547"
                           z3="5.83252"
                           zFract="0.24854719"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10798"
                           xFract="0.81840967"
                           y3="2.85738"
                           yFract="0.31853997"
                           z3="6.03735"
                           zFract="0.25071974"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35927"
                           xFract="0.63993684"
                           y3="1.28655"
                           yFract="0.14342426"
                           z3="7.82935"
                           zFract="0.3457667"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73613"
                           xFract="0.64999119"
                           y3="3.50223"
                           yFract="0.39042768"
                           z3="8.00941"
                           zFract="0.34658308"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95939"
                           xFract="0.89182209"
                           y3="1.27672"
                           yFract="0.14232841"
                           z3="8.03491"
                           zFract="0.34797251"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26334"
                           xFract="0.89423667"
                           y3="3.50306"
                           yFract="0.39052021"
                           z3="8.18927"
                           zFract="0.34776973"/>
                     <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="8.81365"
                           xFract="0.56813784"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="6.00409"
                           zFract="0.24912226"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10185"
                           xFract="0.56819365"
                           y3="7.35258"
                           yFract="0.81966369"
                           z3="6.16873"
                           zFract="0.24942446"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40109"
                           xFract="0.81915057"
                           y3="5.09499"
                           yFract="0.56798815"
                           z3="6.14995"
                           zFract="0.24856045"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69198"
                           xFract="0.81960523"
                           y3="7.33389"
                           yFract="0.81758013"
                           z3="6.35417"
                           zFract="0.25072525"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95971"
                           xFract="0.64350623"
                           y3="5.74893"
                           yFract="0.64088921"
                           z3="8.13378"
                           zFract="0.34516419"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28807"
                           xFract="0.64600083"
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                  <formula concise="Br6Cu64">
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                     <scalar units="unit:dalton">4546.367999999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.59216"
                           yFract="0.06601384"
                           z3="5.39067"
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                           y3="2.84065"
                           yFract="0.31667492"
                           z3="5.5098"
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                           y3="0.59727"
                           yFract="0.0665835"
                           z3="5.51515"
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                           y3="2.85383"
                           yFract="0.31814422"
                           z3="5.7219"
                           zFract="0.25078408"/>
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                           y3="1.28518"
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                           y3="3.50149"
                           yFract="0.39034519"
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                           xFract="0.39181719"
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                           yFract="0.14207201"
                           z3="7.72373"
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                           xFract="0.39415339"
                           y3="3.50151"
                           yFract="0.39034742"
                           z3="7.87248"
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                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05095"
                           xFract="0.06868852"
                           y3="0.59248"
                           yFract="0.06604951"
                           z3="5.39131"
                           zFract="0.25017602"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35328"
                           xFract="0.06975036"
                           y3="2.84036"
                           yFract="0.31664259"
                           z3="5.50862"
                           zFract="0.24819504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65086"
                           xFract="0.31970662"
                           y3="0.5979"
                           yFract="0.06665374"
                           z3="5.51442"
                           zFract="0.24846949"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93127"
                           xFract="0.31838025"
                           y3="2.85063"
                           yFract="0.31778748"
                           z3="5.7229"
                           zFract="0.25084229"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17983"
                           xFract="0.13941307"
                           y3="1.28395"
                           yFract="0.14313441"
                           z3="7.50935"
                           zFract="0.34562851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55789"
                           xFract="0.14951679"
                           y3="3.50083"
                           yFract="0.39027161"
                           z3="7.69571"
                           zFract="0.34673647"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78426"
                           xFract="0.3918138"
                           y3="1.27234"
                           yFract="0.14184013"
                           z3="7.72859"
                           zFract="0.34846987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08748"
                           xFract="0.39407896"
                           y3="3.5001"
                           yFract="0.39019023"
                           z3="7.87227"
                           zFract="0.34776326"/>
                     <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="3.64068"
                           xFract="0.06833889"
                           y3="5.10679"
                           yFract="0.56930361"
                           z3="5.68062"
                           zFract="0.24880478"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92926"
                           xFract="0.06819266"
                           y3="7.35249"
                           yFract="0.81965365"
                           z3="5.84974"
                           zFract="0.24930994"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22763"
                           xFract="0.31924428"
                           y3="5.09168"
                           yFract="0.56761915"
                           z3="5.8307"
                           zFract="0.24844155"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52306"
                           xFract="0.32004174"
                           y3="7.33231"
                           yFract="0.81740399"
                           z3="6.03208"
                           zFract="0.25045646"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78509"
                           xFract="0.14352502"
                           y3="5.74495"
                           yFract="0.64044552"
                           z3="7.81772"
                           zFract="0.34520016"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11507"
                           xFract="0.14616956"
                           y3="8.01246"
                           yFract="0.89322694"
                           z3="8.0524"
                           zFract="0.34864056"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39004"
                           xFract="0.39443724"
                           y3="5.76105"
                           yFract="0.64224034"
                           z3="8.03986"
                           zFract="0.34813047"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68984"
                           xFract="0.39541778"
                           y3="8.00599"
                           yFract="0.89250566"
                           z3="8.23203"
                           zFract="0.34969132"/>
                     <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="6.22348"
                           xFract="0.56868871"
                           y3="0.59248"
                           yFract="0.06604951"
                           z3="5.70786"
                           zFract="0.25017583"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52581"
                           xFract="0.56975055"
                           y3="2.84036"
                           yFract="0.31664259"
                           z3="5.82517"
                           zFract="0.24819485"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82338"
                           xFract="0.81970585"
                           y3="0.5979"
                           yFract="0.06665374"
                           z3="5.83097"
                           zFract="0.24846932"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1038"
                           xFract="0.81838044"
                           y3="2.85063"
                           yFract="0.31778748"
                           z3="6.03945"
                           zFract="0.25084209"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35236"
                           xFract="0.63941327"
                           y3="1.28395"
                           yFract="0.14313441"
                           z3="7.82591"
                           zFract="0.34562879"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73042"
                           xFract="0.64951698"
                           y3="3.50083"
                           yFract="0.39027161"
                           z3="8.01226"
                           zFract="0.34673627"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95679"
                           xFract="0.89181399"
                           y3="1.27234"
                           yFract="0.14184013"
                           z3="8.04514"
                           zFract="0.34846967"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26001"
                           xFract="0.89407915"
                           y3="3.5001"
                           yFract="0.39019023"
                           z3="8.18882"
                           zFract="0.34776306"/>
                     <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="8.8132"
                           xFract="0.56833812"
                           y3="5.10679"
                           yFract="0.56930361"
                           z3="5.99718"
                           zFract="0.24880508"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10179"
                           xFract="0.56819285"
                           y3="7.35249"
                           yFract="0.81965365"
                           z3="6.16629"
                           zFract="0.24930974"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40015"
                           xFract="0.81924351"
                           y3="5.09168"
                           yFract="0.56761915"
                           z3="6.14726"
                           zFract="0.24844185"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69559"
                           xFract="0.82004193"
                           y3="7.33231"
                           yFract="0.81740399"
                           z3="6.34864"
                           zFract="0.25045673"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95762"
                           xFract="0.64352521"
                           y3="5.74495"
                           yFract="0.64044552"
                           z3="8.13428"
                           zFract="0.34520044"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2876"
                           xFract="0.64616975"
                           y3="8.01246"
                           yFract="0.89322694"
                           z3="8.36896"
                           zFract="0.34864084"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56257"
                           xFract="0.89443743"
                           y3="5.76105"
                           yFract="0.64224034"
                           z3="8.35641"
                           zFract="0.34813027"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86237"
                           xFract="0.89541797"
                           y3="8.00599"
                           yFract="0.89250566"
                           z3="8.54859"
                           zFract="0.3496916"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.18006"
                           xFract="0.12340138"
                           y3="6.79487"
                           yFract="0.75749032"
                           z3="10.00202"
                           zFract="0.44529584"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="2.96765"
                           xFract="0.25947134"
                           y3="0.49333"
                           yFract="0.0549963"
                           z3="9.65996"
                           zFract="0.44607605"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.39268"
                           xFract="0.48852391"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04608"
                           xFract="0.06806949"
                           y3="0.59515"
                           yFract="0.06634717"
                           z3="5.39031"
                           zFract="0.25013847"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35005"
                           xFract="0.06946645"
                           y3="2.83985"
                           yFract="0.31658573"
                           z3="5.50666"
                           zFract="0.2481128"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64874"
                           xFract="0.31939396"
                           y3="0.59984"
                           yFract="0.06687001"
                           z3="5.51423"
                           zFract="0.2484634"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92862"
                           xFract="0.31845617"
                           y3="2.84465"
                           yFract="0.31712084"
                           z3="5.72388"
                           zFract="0.25090613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17323"
                           xFract="0.13881507"
                           y3="1.28323"
                           yFract="0.14305414"
                           z3="7.50546"
                           zFract="0.34546535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54955"
                           xFract="0.14875447"
                           y3="3.50004"
                           yFract="0.39018354"
                           z3="7.69687"
                           zFract="0.34681655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78135"
                           xFract="0.39173353"
                           y3="1.26872"
                           yFract="0.14143657"
                           z3="7.74138"
                           zFract="0.34908735"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08348"
                           xFract="0.39391165"
                           y3="3.49615"
                           yFract="0.38974988"
                           z3="7.87143"
                           zFract="0.34774179"/>
                     <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="3.6397"
                           xFract="0.0687184"
                           y3="5.09825"
                           yFract="0.56835157"
                           z3="5.6742"
                           zFract="0.24851917"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92749"
                           xFract="0.06813484"
                           y3="7.35045"
                           yFract="0.81942624"
                           z3="5.84657"
                           zFract="0.24916899"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22572"
                           xFract="0.31924679"
                           y3="5.08831"
                           yFract="0.56724346"
                           z3="5.82796"
                           zFract="0.2483235"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52571"
                           xFract="0.32048782"
                           y3="7.32889"
                           yFract="0.81702273"
                           z3="6.03026"
                           zFract="0.25036871"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78435"
                           xFract="0.1435279"
                           y3="5.74361"
                           yFract="0.64029613"
                           z3="7.82026"
                           zFract="0.34532429"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11161"
                           xFract="0.14623936"
                           y3="8.00518"
                           yFract="0.89241536"
                           z3="8.04576"
                           zFract="0.34834963"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38835"
                           xFract="0.39440271"
                           y3="5.75873"
                           yFract="0.64198171"
                           z3="8.03311"
                           zFract="0.34782096"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68832"
                           xFract="0.39542967"
                           y3="8.00313"
                           yFract="0.89218683"
                           z3="8.23234"
                           zFract="0.3497151"/>
                     <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="6.21861"
                           xFract="0.56806969"
                           y3="0.59515"
                           yFract="0.06634717"
                           z3="5.70686"
                           zFract="0.25013827"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52258"
                           xFract="0.56946665"
                           y3="2.83985"
                           yFract="0.31658573"
                           z3="5.82322"
                           zFract="0.24811308"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82127"
                           xFract="0.81939416"
                           y3="0.59984"
                           yFract="0.06687001"
                           z3="5.83078"
                           zFract="0.24846321"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10115"
                           xFract="0.81845636"
                           y3="2.84465"
                           yFract="0.31712084"
                           z3="6.04044"
                           zFract="0.2509064"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.34576"
                           xFract="0.63881526"
                           y3="1.28323"
                           yFract="0.14305414"
                           z3="7.82202"
                           zFract="0.34546562"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72207"
                           xFract="0.6487537"
                           y3="3.50004"
                           yFract="0.39018354"
                           z3="8.01343"
                           zFract="0.34681685"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95388"
                           xFract="0.89173372"
                           y3="1.26872"
                           yFract="0.14143657"
                           z3="8.05793"
                           zFract="0.34908716"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2560"
                           xFract="0.89391087"
                           y3="3.49615"
                           yFract="0.38974988"
                           z3="8.18798"
                           zFract="0.34774162"/>
                     <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="8.81222"
                           xFract="0.56871763"
                           y3="5.09825"
                           yFract="0.56835157"
                           z3="5.99076"
                           zFract="0.24851947"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10001"
                           xFract="0.56813407"
                           y3="7.35045"
                           yFract="0.81942624"
                           z3="6.16312"
                           zFract="0.24916882"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39824"
                           xFract="0.81924602"
                           y3="5.08831"
                           yFract="0.56724346"
                           z3="6.14452"
                           zFract="0.2483238"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69824"
                           xFract="0.82048801"
                           y3="7.32889"
                           yFract="0.81702273"
                           z3="6.34681"
                           zFract="0.25036851"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95687"
                           xFract="0.64352712"
                           y3="5.74361"
                           yFract="0.64029613"
                           z3="8.13681"
                           zFract="0.34532413"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28414"
                           xFract="0.64623956"
                           y3="8.00518"
                           yFract="0.89241536"
                           z3="8.36232"
                           zFract="0.34834991"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56088"
                           xFract="0.8944029"
                           y3="5.75873"
                           yFract="0.64198171"
                           z3="8.34966"
                           zFract="0.34782077"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86085"
                           xFract="0.89542986"
                           y3="8.00313"
                           yFract="0.89218683"
                           z3="8.54889"
                           zFract="0.3497149"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.17893"
                           xFract="0.12262244"
                           y3="6.80693"
                           yFract="0.75883477"
                           z3="9.99429"
                           zFract="0.44491449"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.01478"
                           xFract="0.26162264"
                           y3="0.53663"
                           yFract="0.05982337"
                           z3="9.65389"
                           zFract="0.44558154"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.37537"
                           xFract="0.48683121"
                           y3="4.07169"
                           yFract="0.45391093"
                           z3="9.98611"
                           zFract="0.44275911"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.35146"
                           xFract="0.62262264"
                           y3="6.80693"
                           yFract="0.75883477"
                           z3="10.31084"
                           zFract="0.4449143"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.18731"
                           xFract="0.76162283"
                           y3="0.53663"
                           yFract="0.05982337"
                           z3="9.97044"
                           zFract="0.44558135"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="2.20284"
                           xFract="-0.01316898"
                           y3="4.07169"
                           yFract="0.45391093"
                           z3="9.66956"
                           zFract="0.4427593"/>
                  </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"/>
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                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
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               <molecule id="calculation.position.33">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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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="1.04531"
                           xFract="0.06789066"
                           y3="0.59703"
                           yFract="0.06655675"
                           z3="5.38821"
                           zFract="0.25003853"/>
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                           xFract="0.06940899"
                           y3="2.83991"
                           yFract="0.31659242"
                           z3="5.50704"
                           zFract="0.24813224"/>
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                           xFract="0.31909315"
                           y3="0.60047"
                           yFract="0.06694024"
                           z3="5.51543"
                           zFract="0.24852687"/>
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                           x3="4.92984"
                           xFract="0.31855188"
                           y3="2.84505"
                           yFract="0.31716543"
                           z3="5.72295"
                           zFract="0.25085809"/>
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                           x3="2.17318"
                           xFract="0.13872083"
                           y3="1.28484"
                           yFract="0.14323363"
                           z3="7.50489"
                           zFract="0.34543593"/>
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                           xFract="0.14846433"
                           y3="3.50053"
                           yFract="0.39023817"
                           z3="7.69544"
                           zFract="0.34675615"/>
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                           x3="4.78093"
                           xFract="0.39166627"
                           y3="1.2692"
                           yFract="0.14149008"
                           z3="7.74424"
                           zFract="0.34922261"/>
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                           xFract="0.39389373"
                           y3="3.49508"
                           yFract="0.3896306"
                           z3="7.87104"
                           zFract="0.3477275"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.06889359"
                           y3="5.09419"
                           yFract="0.56789896"
                           z3="5.67433"
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                           xFract="0.06808166"
                           y3="7.34864"
                           yFract="0.81922446"
                           z3="5.84577"
                           zFract="0.24913888"/>
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                           xFract="0.3191651"
                           y3="5.08811"
                           yFract="0.56722117"
                           z3="5.82779"
                           zFract="0.24831859"/>
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                           xFract="0.32051803"
                           y3="7.32711"
                           yFract="0.8168243"
                           z3="6.03343"
                           zFract="0.25052319"/>
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                           xFract="0.14351356"
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                           yFract="0.64054808"
                           z3="7.82216"
                           zFract="0.34540679"/>
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                           y3="8.00183"
                           yFract="0.89204191"
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                           xFract="0.39410114"
                           y3="5.76007"
                           yFract="0.64213109"
                           z3="8.03348"
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <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="1.04378"
                           xFract="0.06753397"
                           y3="0.60079"
                           yFract="0.06697591"
                           z3="5.38401"
                           zFract="0.24983864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34836"
                           xFract="0.06929198"
                           y3="2.84005"
                           yFract="0.31660803"
                           z3="5.50779"
                           zFract="0.24817062"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64049"
                           xFract="0.31849208"
                           y3="0.60172"
                           yFract="0.06707959"
                           z3="5.51782"
                           zFract="0.24865334"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93228"
                           xFract="0.31874332"
                           y3="2.84585"
                           yFract="0.31725461"
                           z3="5.72108"
                           zFract="0.25076154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17309"
                           xFract="0.13853277"
                           y3="1.28807"
                           yFract="0.14359371"
                           z3="7.50375"
                           zFract="0.34537704"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5414"
                           xFract="0.14788447"
                           y3="3.50152"
                           yFract="0.39034853"
                           z3="7.69257"
                           zFract="0.34663485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7801"
                           xFract="0.39153218"
                           y3="1.27017"
                           yFract="0.14159822"
                           z3="7.74996"
                           zFract="0.34949308"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0811"
                           xFract="0.39385928"
                           y3="3.49295"
                           yFract="0.38939315"
                           z3="7.87027"
                           zFract="0.34769931"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63815"
                           xFract="0.06924494"
                           y3="5.08607"
                           yFract="0.56699375"
                           z3="5.67458"
                           zFract="0.2485619"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92272"
                           xFract="0.0679764"
                           y3="7.3450"
                           yFract="0.81881867"
                           z3="5.84417"
                           zFract="0.24907869"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22286"
                           xFract="0.31900421"
                           y3="5.0877"
                           yFract="0.56717546"
                           z3="5.82744"
                           zFract="0.24830825"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52357"
                           xFract="0.32057693"
                           y3="7.32356"
                           yFract="0.81642855"
                           z3="6.03978"
                           zFract="0.25083265"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7878"
                           xFract="0.14348489"
                           y3="5.75039"
                           yFract="0.64105197"
                           z3="7.82598"
                           zFract="0.34557271"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10324"
                           xFract="0.14598781"
                           y3="7.99514"
                           yFract="0.89129611"
                           z3="8.03856"
                           zFract="0.34805107"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38128"
                           xFract="0.39349661"
                           y3="5.76274"
                           yFract="0.64242874"
                           z3="8.03424"
                           zFract="0.34788794"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68846"
                           xFract="0.39615178"
                           y3="7.99037"
                           yFract="0.89076435"
                           z3="8.23175"
                           zFract="0.34970819"/>
                     <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="6.21631"
                           xFract="0.56753416"
                           y3="0.60079"
                           yFract="0.06697591"
                           z3="5.70057"
                           zFract="0.24983892"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52089"
                           xFract="0.56929218"
                           y3="2.84005"
                           yFract="0.31660803"
                           z3="5.82435"
                           zFract="0.2481709"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81302"
                           xFract="0.81849228"
                           y3="0.60172"
                           yFract="0.06707959"
                           z3="5.83437"
                           zFract="0.24865314"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10481"
                           xFract="0.81874351"
                           y3="2.84585"
                           yFract="0.31725461"
                           z3="6.03764"
                           zFract="0.25076182"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.34562"
                           xFract="0.63853296"
                           y3="1.28807"
                           yFract="0.14359371"
                           z3="7.8203"
                           zFract="0.34537685"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71393"
                           xFract="0.64788466"
                           y3="3.50152"
                           yFract="0.39034853"
                           z3="8.00912"
                           zFract="0.34663465"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95263"
                           xFract="0.89153237"
                           y3="1.27017"
                           yFract="0.14159822"
                           z3="8.06651"
                           zFract="0.34949289"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25363"
                           xFract="0.89385948"
                           y3="3.49295"
                           yFract="0.38939315"
                           z3="8.18683"
                           zFract="0.34769959"/>
                     <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="8.81068"
                           xFract="0.56924513"
                           y3="5.08607"
                           yFract="0.56699375"
                           z3="5.99114"
                           zFract="0.24856218"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09525"
                           xFract="0.56797659"
                           y3="7.3450"
                           yFract="0.81881867"
                           z3="6.16072"
                           zFract="0.2490785"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39539"
                           xFract="0.8190044"
                           y3="5.0877"
                           yFract="0.56717546"
                           z3="6.1440"
                           zFract="0.24830853"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6961"
                           xFract="0.82057713"
                           y3="7.32356"
                           yFract="0.81642855"
                           z3="6.35633"
                           zFract="0.25083245"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96033"
                           xFract="0.64348508"
                           y3="5.75039"
                           yFract="0.64105197"
                           z3="8.14254"
                           zFract="0.34557299"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27577"
                           xFract="0.64598801"
                           y3="7.99514"
                           yFract="0.89129611"
                           z3="8.35511"
                           zFract="0.34805088"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55381"
                           xFract="0.8934968"
                           y3="5.76274"
                           yFract="0.64242874"
                           z3="8.35079"
                           zFract="0.34788775"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86099"
                           xFract="0.89615197"
                           y3="7.99037"
                           yFract="0.89076435"
                           z3="8.5483"
                           zFract="0.34970799"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.18225"
                           xFract="0.12263295"
                           y3="6.81252"
                           yFract="0.75945794"
                           z3="9.99226"
                           zFract="0.44479986"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.04543"
                           xFract="0.2626979"
                           y3="0.57062"
                           yFract="0.06361257"
                           z3="9.64526"
                           zFract="0.44502944"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.37474"
                           xFract="0.48690914"
                           y3="4.06919"
                           yFract="0.45363223"
                           z3="9.99106"
                           zFract="0.44299849"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.35477"
                           xFract="0.62263218"
                           y3="6.81252"
                           yFract="0.75945794"
                           z3="10.30882"
                           zFract="0.44480017"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.21795"
                           xFract="0.76269713"
                           y3="0.57062"
                           yFract="0.06361257"
                           z3="9.96181"
                           zFract="0.44502927"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="2.20221"
                           xFract="-0.01309105"
                           y3="4.06919"
                           yFract="0.45363223"
                           z3="9.67451"
                           zFract="0.44299868"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
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               <molecule id="calculation.position.35">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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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="1.04472"
                           xFract="0.06775255"
                           y3="0.59849"
                           yFract="0.06671951"
                           z3="5.38658"
                           zFract="0.24996094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34905"
                           xFract="0.06936368"
                           y3="2.83996"
                           yFract="0.316598"
                           z3="5.50733"
                           zFract="0.2481471"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64386"
                           xFract="0.3188606"
                           y3="0.60095"
                           yFract="0.06699375"
                           z3="5.51635"
                           zFract="0.24857559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93078"
                           xFract="0.31862553"
                           y3="2.84536"
                           yFract="0.31719999"
                           z3="5.72223"
                           zFract="0.25082091"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17315"
                           xFract="0.13864796"
                           y3="1.2861"
                           yFract="0.14337409"
                           z3="7.50445"
                           zFract="0.34541316"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54472"
                           xFract="0.14823927"
                           y3="3.50091"
                           yFract="0.39028053"
                           z3="7.69433"
                           zFract="0.34670927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78061"
                           xFract="0.39161424"
                           y3="1.26958"
                           yFract="0.14153245"
                           z3="7.74646"
                           zFract="0.34932757"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08207"
                           xFract="0.3938803"
                           y3="3.49426"
                           yFract="0.38953919"
                           z3="7.87075"
                           zFract="0.34771695"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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="3.63878"
                           xFract="0.06902985"
                           y3="5.09104"
                           yFract="0.5675478"
                           z3="5.67443"
                           zFract="0.24854471"/>
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                           id="a26"
                           x3="4.92467"
                           xFract="0.06804106"
                           y3="7.34723"
                           yFract="0.81906727"
                           z3="5.84515"
                           zFract="0.24911555"/>
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                           id="a27"
                           x3="6.22403"
                           xFract="0.31910342"
                           y3="5.08795"
                           yFract="0.56720333"
                           z3="5.82765"
                           zFract="0.24831436"/>
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                           id="a28"
                           x3="7.52444"
                           xFract="0.32053997"
                           y3="7.32574"
                           yFract="0.81667157"
                           z3="6.03589"
                           zFract="0.25064309"/>
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                           id="a29"
                           x3="4.78639"
                           xFract="0.14350241"
                           y3="5.74762"
                           yFract="0.64074317"
                           z3="7.82364"
                           zFract="0.34547108"/>
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                           x3="6.10666"
                           xFract="0.14609073"
                           y3="7.99924"
                           yFract="0.89175317"
                           z3="8.0415"
                           zFract="0.34817298"/>
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                           id="a31"
                           x3="7.38417"
                           xFract="0.39386704"
                           y3="5.7611"
                           yFract="0.64224592"
                           z3="8.03378"
                           zFract="0.34786065"/>
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                           id="a32"
                           x3="8.6884"
                           xFract="0.39585666"
                           y3="7.99558"
                           yFract="0.89134516"
                           z3="8.23199"
                           zFract="0.34971097"/>
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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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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <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="1.0424"
                           xFract="0.06753385"
                           y3="0.59839"
                           yFract="0.06670836"
                           z3="5.38594"
                           zFract="0.24993763"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34912"
                           xFract="0.06934546"
                           y3="2.84041"
                           yFract="0.31664816"
                           z3="5.50664"
                           zFract="0.24811361"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6411"
                           xFract="0.31865267"
                           y3="0.59989"
                           yFract="0.06687558"
                           z3="5.51874"
                           zFract="0.24869801"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93231"
                           xFract="0.31874233"
                           y3="2.84592"
                           yFract="0.31726241"
                           z3="5.72127"
                           zFract="0.2507703"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17183"
                           xFract="0.13858756"
                           y3="1.28489"
                           yFract="0.1432392"
                           z3="7.50248"
                           zFract="0.34532611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54335"
                           xFract="0.14791581"
                           y3="3.50435"
                           yFract="0.39066402"
                           z3="7.69196"
                           zFract="0.34659573"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78084"
                           xFract="0.39159982"
                           y3="1.27024"
                           yFract="0.14160602"
                           z3="7.74655"
                           zFract="0.34933005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08011"
                           xFract="0.39360144"
                           y3="3.49587"
                           yFract="0.38971867"
                           z3="7.87094"
                           zFract="0.34772888"/>
                     <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="3.63774"
                           xFract="0.06907259"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.67802"
                           zFract="0.24872129"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92159"
                           xFract="0.06784107"
                           y3="7.34547"
                           yFract="0.81887107"
                           z3="5.8425"
                           zFract="0.24900243"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22261"
                           xFract="0.31891229"
                           y3="5.08892"
                           yFract="0.56731147"
                           z3="5.82887"
                           zFract="0.24837436"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52166"
                           xFract="0.32035121"
                           y3="7.3243"
                           yFract="0.81651104"
                           z3="6.0384"
                           zFract="0.25077186"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78525"
                           xFract="0.14348329"
                           y3="5.74598"
                           yFract="0.64056034"
                           z3="7.82264"
                           zFract="0.34542996"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10507"
                           xFract="0.14581375"
                           y3="8.00146"
                           yFract="0.89200066"
                           z3="8.03615"
                           zFract="0.34792161"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38181"
                           xFract="0.393685"
                           y3="5.76027"
                           yFract="0.64215339"
                           z3="8.03825"
                           zFract="0.34807961"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68619"
                           xFract="0.39582296"
                           y3="7.99234"
                           yFract="0.89098396"
                           z3="8.23191"
                           zFract="0.34971899"/>
                     <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="6.21493"
                           xFract="0.56753404"
                           y3="0.59839"
                           yFract="0.06670836"
                           z3="5.70249"
                           zFract="0.24993744"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52165"
                           xFract="0.56934565"
                           y3="2.84041"
                           yFract="0.31664816"
                           z3="5.82319"
                           zFract="0.24811341"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81362"
                           xFract="0.8186519"
                           y3="0.59989"
                           yFract="0.06687558"
                           z3="5.83529"
                           zFract="0.24869784"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10484"
                           xFract="0.81874253"
                           y3="2.84592"
                           yFract="0.31726241"
                           z3="6.03783"
                           zFract="0.25077057"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.34436"
                           xFract="0.63858775"
                           y3="1.28489"
                           yFract="0.1432392"
                           z3="7.81904"
                           zFract="0.34532639"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71588"
                           xFract="0.64791601"
                           y3="3.50435"
                           yFract="0.39066402"
                           z3="8.00852"
                           zFract="0.34659601"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95336"
                           xFract="0.89159905"
                           y3="1.27024"
                           yFract="0.14160602"
                           z3="8.0631"
                           zFract="0.34932988"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25263"
                           xFract="0.89360066"
                           y3="3.49587"
                           yFract="0.38971867"
                           z3="8.18749"
                           zFract="0.34772871"/>
                     <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="8.81027"
                           xFract="0.56907278"
                           y3="5.08846"
                           yFract="0.56726018"
                           z3="5.99457"
                           zFract="0.24872109"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09412"
                           xFract="0.56784126"
                           y3="7.34547"
                           yFract="0.81887107"
                           z3="6.15905"
                           zFract="0.24900224"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39514"
                           xFract="0.81891249"
                           y3="5.08892"
                           yFract="0.56731147"
                           z3="6.14542"
                           zFract="0.24837417"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69419"
                           xFract="0.82035141"
                           y3="7.3243"
                           yFract="0.81651104"
                           z3="6.35496"
                           zFract="0.25077214"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95778"
                           xFract="0.64348348"
                           y3="5.74598"
                           yFract="0.64056034"
                           z3="8.1392"
                           zFract="0.34543023"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2776"
                           xFract="0.64581395"
                           y3="8.00146"
                           yFract="0.89200066"
                           z3="8.3527"
                           zFract="0.34792141"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55433"
                           xFract="0.89368423"
                           y3="5.76027"
                           yFract="0.64215339"
                           z3="8.3548"
                           zFract="0.34807944"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85872"
                           xFract="0.89582315"
                           y3="7.99234"
                           yFract="0.89098396"
                           z3="8.54847"
                           zFract="0.34971927"/>
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                           x3="5.18414"
                           xFract="0.12287951"
                           y3="6.81137"
                           yFract="0.75932974"
                           z3="9.99994"
                           zFract="0.44515844"/>
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                           id="a66"
                           x3="3.04598"
                           xFract="0.26292266"
                           y3="0.56753"
                           yFract="0.0632681"
                           z3="9.64947"
                           zFract="0.44523151"/>
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                           x3="7.37928"
                           xFract="0.48727248"
                           y3="4.07055"
                           yFract="0.45378385"
                           z3="9.99224"
                           zFract="0.44303875"/>
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                           x3="10.35666"
                           xFract="0.62287874"
                           y3="6.81137"
                           yFract="0.75932974"
                           z3="10.3165"
                           zFract="0.44515874"/>
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                           x3="8.21851"
                           xFract="0.76292285"
                           y3="0.56753"
                           yFract="0.0632681"
                           z3="9.96603"
                           zFract="0.44523179"/>
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                           x3="2.20675"
                           xFract="-0.01272772"
                           y3="4.07055"
                           yFract="0.45378385"
                           z3="9.67568"
                           zFract="0.44303848"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
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               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           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="1.04144"
                           xFract="0.06744382"
                           y3="0.59834"
                           yFract="0.06670279"
                           z3="5.38567"
                           zFract="0.24992775"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34915"
                           xFract="0.06933836"
                           y3="2.84059"
                           yFract="0.31666823"
                           z3="5.50635"
                           zFract="0.24809955"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63996"
                           xFract="0.31856691"
                           y3="0.59945"
                           yFract="0.06682653"
                           z3="5.51972"
                           zFract="0.24874824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93295"
                           xFract="0.31879143"
                           y3="2.84615"
                           yFract="0.31728805"
                           z3="5.72088"
                           zFract="0.25074968"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17129"
                           xFract="0.13856257"
                           y3="1.2844"
                           yFract="0.14318457"
                           z3="7.50167"
                           zFract="0.34529029"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54279"
                           xFract="0.14778283"
                           y3="3.50577"
                           yFract="0.39082232"
                           z3="7.69099"
                           zFract="0.34654924"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78093"
                           xFract="0.39159353"
                           y3="1.27051"
                           yFract="0.14163612"
                           z3="7.74659"
                           zFract="0.34933122"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0793"
                           xFract="0.39348649"
                           y3="3.49653"
                           yFract="0.38979225"
                           z3="7.87101"
                           zFract="0.34773341"/>
                     <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="3.63732"
                           xFract="0.06909085"
                           y3="5.0874"
                           yFract="0.56714202"
                           z3="5.6795"
                           zFract="0.24879405"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92032"
                           xFract="0.06775884"
                           y3="7.34474"
                           yFract="0.81878969"
                           z3="5.8414"
                           zFract="0.24895545"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22202"
                           xFract="0.31883305"
                           y3="5.08932"
                           yFract="0.56735606"
                           z3="5.82937"
                           zFract="0.24839897"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52051"
                           xFract="0.32027281"
                           y3="7.32371"
                           yFract="0.81644527"
                           z3="6.03944"
                           zFract="0.2508252"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78478"
                           xFract="0.14347562"
                           y3="5.7453"
                           yFract="0.64048454"
                           z3="7.82223"
                           zFract="0.34541312"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10442"
                           xFract="0.14569983"
                           y3="8.00238"
                           yFract="0.89210322"
                           z3="8.03394"
                           zFract="0.34781775"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38083"
                           xFract="0.39360915"
                           y3="5.75993"
                           yFract="0.64211548"
                           z3="8.04009"
                           zFract="0.34816976"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68528"
                           xFract="0.39580885"
                           y3="7.99101"
                           yFract="0.8908357"
                           z3="8.23188"
                           zFract="0.34972242"/>
                     <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"/>
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                           yFract="0.06670279"
                           z3="5.70223"
                           zFract="0.24992803"/>
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                           z3="5.83628"
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                           z3="3.48969"
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                           zFract="0.15000422"/>
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                           y3="4.42622"
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                           z3="3.80624"
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                           z3="5.38514"
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                           y3="2.84096"
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                           z3="5.52169"
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                           z3="7.50005"
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                           z3="7.68904"
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                           yFract="0.14169744"
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                           z3="1.74864"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.80624"
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                           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"
                           zFract="0.1500042"/>
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                           y3="5.08528"
                           yFract="0.56690568"
                           z3="5.68246"
                           zFract="0.24893963"/>
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                           y3="7.34329"
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                           z3="5.83922"
                           zFract="0.24886241"/>
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                           yFract="0.56744524"
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                           y3="7.32253"
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                           zFract="0.25093185"/>
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                           y3="8.00421"
                           yFract="0.89230723"
                           z3="8.02953"
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                           zFract="0.3483505"/>
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                           xFract="0.66843391"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
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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="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 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"/>
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
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               <molecule id="calculation.position.39">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <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"
                           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="1.03665"
                           xFract="0.06704077"
                           y3="0.59726"
                           yFract="0.06658239"
                           z3="5.38443"
                           zFract="0.24988491"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34932"
                           xFract="0.06933702"
                           y3="2.84091"
                           yFract="0.3167039"
                           z3="5.50491"
                           zFract="0.24803063"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63656"
                           xFract="0.31839762"
                           y3="0.59658"
                           yFract="0.06650658"
                           z3="5.52253"
                           zFract="0.24889534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93437"
                           xFract="0.31894035"
                           y3="2.84594"
                           yFract="0.31726464"
                           z3="5.71977"
                           zFract="0.2506936"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16917"
                           xFract="0.13851091"
                           y3="1.28164"
                           yFract="0.14287689"
                           z3="7.50071"
                           zFract="0.34525576"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54076"
                           xFract="0.14736281"
                           y3="3.5098"
                           yFract="0.39127158"
                           z3="7.6886"
                           zFract="0.34643568"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78009"
                           xFract="0.39144347"
                           y3="1.27175"
                           yFract="0.14177436"
                           z3="7.74573"
                           zFract="0.34929103"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07723"
                           xFract="0.39310703"
                           y3="3.49976"
                           yFract="0.39015233"
                           z3="7.87272"
                           zFract="0.34781462"/>
                     <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="3.63418"
                           xFract="0.06885951"
                           y3="5.0861"
                           yFract="0.56699709"
                           z3="5.68416"
                           zFract="0.249025"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91418"
                           xFract="0.06729471"
                           y3="7.34241"
                           yFract="0.81852994"
                           z3="5.83681"
                           zFract="0.24876064"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22054"
                           xFract="0.31860891"
                           y3="5.09078"
                           yFract="0.56751882"
                           z3="5.83143"
                           zFract="0.24849793"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51561"
                           xFract="0.31995242"
                           y3="7.32095"
                           yFract="0.81613758"
                           z3="6.04071"
                           zFract="0.25090383"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78243"
                           xFract="0.14328399"
                           y3="5.74466"
                           yFract="0.64041319"
                           z3="7.82462"
                           zFract="0.34553365"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09976"
                           xFract="0.14509444"
                           y3="8.00517"
                           yFract="0.89241425"
                           z3="8.02864"
                           zFract="0.34757664"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37626"
                           xFract="0.39326402"
                           y3="5.75819"
                           yFract="0.64192151"
                           z3="8.05068"
                           zFract="0.34868517"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68107"
                           xFract="0.3955707"
                           y3="7.98797"
                           yFract="0.8904968"
                           z3="8.2339"
                           zFract="0.34983489"/>
                     <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="6.20918"
                           xFract="0.56704097"
                           y3="0.59726"
                           yFract="0.06658239"
                           z3="5.70098"
                           zFract="0.24988472"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52185"
                           xFract="0.56933722"
                           y3="2.84091"
                           yFract="0.3167039"
                           z3="5.82146"
                           zFract="0.24803043"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80909"
                           xFract="0.81839781"
                           y3="0.59658"
                           yFract="0.06650658"
                           z3="5.83909"
                           zFract="0.24889561"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10689"
                           xFract="0.81893958"
                           y3="2.84594"
                           yFract="0.31726464"
                           z3="6.03632"
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
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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"/>
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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 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           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="1.03163"
                           xFract="0.06670934"
                           y3="0.59449"
                           yFract="0.06627359"
                           z3="5.38369"
                           zFract="0.24986913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34874"
                           xFract="0.06939535"
                           y3="2.83885"
                           yFract="0.31647425"
                           z3="5.5048"
                           zFract="0.24803056"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63324"
                           xFract="0.31834047"
                           y3="0.59183"
                           yFract="0.06597705"
                           z3="5.52181"
                           zFract="0.2488789"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93256"
                           xFract="0.31886423"
                           y3="2.84416"
                           yFract="0.31706621"
                           z3="5.72061"
                           zFract="0.2507414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16474"
                           xFract="0.13822595"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.50179"
                           zFract="0.34532377"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54099"
                           xFract="0.14745945"
                           y3="3.50846"
                           yFract="0.3911222"
                           z3="7.68661"
                           zFract="0.34634343"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77788"
                           xFract="0.39104603"
                           y3="1.27506"
                           yFract="0.14214335"
                           z3="7.74188"
                           zFract="0.34911035"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07778"
                           xFract="0.39301748"
                           y3="3.50233"
                           yFract="0.39043883"
                           z3="7.87617"
                           zFract="0.34797141"/>
                     <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="3.62812"
                           xFract="0.06799218"
                           y3="5.09117"
                           yFract="0.56756229"
                           z3="5.68719"
                           zFract="0.24917688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90483"
                           xFract="0.06652972"
                           y3="7.33991"
                           yFract="0.81825124"
                           z3="5.83487"
                           zFract="0.24870033"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21868"
                           xFract="0.31839579"
                           y3="5.09138"
                           yFract="0.56758571"
                           z3="5.8358"
                           zFract="0.24870834"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50771"
                           xFract="0.3194009"
                           y3="7.31713"
                           yFract="0.81571173"
                           z3="6.03951"
                           zFract="0.25087642"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77781"
                           xFract="0.14252143"
                           y3="5.75035"
                           yFract="0.64104751"
                           z3="7.83624"
                           zFract="0.34608536"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0892"
                           xFract="0.14411587"
                           y3="8.00441"
                           yFract="0.89232953"
                           z3="8.02955"
                           zFract="0.34765129"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36906"
                           xFract="0.39242976"
                           y3="5.76068"
                           yFract="0.64219909"
                           z3="8.06812"
                           zFract="0.34952407"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6731"
                           xFract="0.39475309"
                           y3="7.98882"
                           yFract="0.89059156"
                           z3="8.2389"
                           zFract="0.35009222"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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="6.20416"
                           xFract="0.56670953"
                           y3="0.59449"
                           yFract="0.06627359"
                           z3="5.70024"
                           zFract="0.24986894"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52127"
                           xFract="0.56939555"
                           y3="2.83885"
                           yFract="0.31647425"
                           z3="5.82136"
                           zFract="0.24803083"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80577"
                           xFract="0.81834066"
                           y3="0.59183"
                           yFract="0.06597705"
                           z3="5.83837"
                           zFract="0.24887918"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10509"
                           xFract="0.81886443"
                           y3="2.84416"
                           yFract="0.31706621"
                           z3="6.03716"
                           zFract="0.2507412"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.33727"
                           xFract="0.63822615"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.81834"
                           zFract="0.34532358"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71352"
                           xFract="0.64745965"
                           y3="3.50846"
                           yFract="0.3911222"
                           z3="8.00316"
                           zFract="0.34634323"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95041"
                           xFract="0.89104623"
                           y3="1.27506"
                           yFract="0.14214335"
                           z3="8.05843"
                           zFract="0.34911016"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25031"
                           xFract="0.89301767"
                           y3="3.50233"
                           yFract="0.39043883"
                           z3="8.19273"
                           zFract="0.34797168"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.03356"
                           xFract="0.06694366"
                           y3="0.59363"
                           yFract="0.06617772"
                           z3="5.38493"
                           zFract="0.24992347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34751"
                           xFract="0.0693231"
                           y3="2.83801"
                           yFract="0.31638061"
                           z3="5.50614"
                           zFract="0.24809869"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63317"
                           xFract="0.3182915"
                           y3="0.59259"
                           yFract="0.06606178"
                           z3="5.5190"
                           zFract="0.24874534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93067"
                           xFract="0.318646"
                           y3="2.8448"
                           yFract="0.31713756"
                           z3="5.72057"
                           zFract="0.2507439"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16296"
                           xFract="0.13800558"
                           y3="1.27993"
                           yFract="0.14268626"
                           z3="7.50147"
                           zFract="0.34531237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54232"
                           xFract="0.14767909"
                           y3="3.50682"
                           yFract="0.39093937"
                           z3="7.6869"
                           zFract="0.346356"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77885"
                           xFract="0.39110926"
                           y3="1.27561"
                           yFract="0.14220467"
                           z3="7.73975"
                           zFract="0.3490062"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08058"
                           xFract="0.39333589"
                           y3="3.50147"
                           yFract="0.39034296"
                           z3="7.87629"
                           zFract="0.34797042"/>
                     <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="3.62801"
                           xFract="0.06787438"
                           y3="5.0931"
                           yFract="0.56777745"
                           z3="5.68744"
                           zFract="0.24918576"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90515"
                           xFract="0.06654233"
                           y3="7.34024"
                           yFract="0.81828803"
                           z3="5.83934"
                           zFract="0.24890961"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21663"
                           xFract="0.31827649"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.83806"
                           zFract="0.24882318"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50636"
                           xFract="0.31919988"
                           y3="7.3184"
                           yFract="0.81585331"
                           z3="6.04089"
                           zFract="0.25094326"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77499"
                           xFract="0.14222718"
                           y3="5.75074"
                           yFract="0.64109099"
                           z3="7.83658"
                           zFract="0.34610888"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08889"
                           xFract="0.14407091"
                           y3="8.00468"
                           yFract="0.89235962"
                           z3="8.03028"
                           zFract="0.34768615"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36961"
                           xFract="0.39228024"
                           y3="5.76433"
                           yFract="0.64260599"
                           z3="8.06665"
                           zFract="0.34944708"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66977"
                           xFract="0.39422517"
                           y3="7.99253"
                           yFract="0.89100515"
                           z3="8.23701"
                           zFract="0.35000652"/>
                     <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="6.20609"
                           xFract="0.56694385"
                           y3="0.59363"
                           yFract="0.06617772"
                           z3="5.70148"
                           zFract="0.24992327"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52003"
                           xFract="0.56932233"
                           y3="2.83801"
                           yFract="0.31638061"
                           z3="5.82269"
                           zFract="0.24809852"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8057"
                           xFract="0.81829169"
                           y3="0.59259"
                           yFract="0.06606178"
                           z3="5.83556"
                           zFract="0.24874562"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1032"
                           xFract="0.81864619"
                           y3="2.8448"
                           yFract="0.31713756"
                           z3="6.03712"
                           zFract="0.2507437"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.33549"
                           xFract="0.63800577"
                           y3="1.27993"
                           yFract="0.14268626"
                           z3="7.81803"
                           zFract="0.34531264"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71484"
                           xFract="0.64767831"
                           y3="3.50682"
                           yFract="0.39093937"
                           z3="8.00346"
                           zFract="0.34635631"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95138"
                           xFract="0.89110945"
                           y3="1.27561"
                           yFract="0.14220467"
                           z3="8.0563"
                           zFract="0.34900601"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2531"
                           xFract="0.89333512"
                           y3="3.50147"
                           yFract="0.39034296"
                           z3="8.19285"
                           zFract="0.34797073"/>
                     <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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                           yFract="0.31718103"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03529"
                           xFract="0.06711977"
                           y3="0.59347"
                           yFract="0.06615988"
                           z3="5.38527"
                           zFract="0.24993477"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3458"
                           xFract="0.06912171"
                           y3="2.83866"
                           yFract="0.31645307"
                           z3="5.50686"
                           zFract="0.24813648"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63435"
                           xFract="0.31829561"
                           y3="0.59457"
                           yFract="0.06628251"
                           z3="5.51606"
                           zFract="0.24860001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92872"
                           xFract="0.31840364"
                           y3="2.84577"
                           yFract="0.31724569"
                           z3="5.71938"
                           zFract="0.25069179"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16376"
                           xFract="0.13804848"
                           y3="1.28055"
                           yFract="0.14275538"
                           z3="7.50415"
                           zFract="0.34543538"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5429"
                           xFract="0.14773682"
                           y3="3.50679"
                           yFract="0.39093603"
                           z3="7.68967"
                           zFract="0.34648498"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77967"
                           xFract="0.39119407"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="7.73742"
                           zFract="0.34889415"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08436"
                           xFract="0.39367685"
                           y3="3.50191"
                           yFract="0.39039201"
                           z3="7.87765"
                           zFract="0.3480229"/>
                     <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="3.62723"
                           xFract="0.06772901"
                           y3="5.09436"
                           yFract="0.56791792"
                           z3="5.68708"
                           zFract="0.24916893"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90636"
                           xFract="0.06658044"
                           y3="7.34166"
                           yFract="0.81844633"
                           z3="5.84364"
                           zFract="0.24910649"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21444"
                           xFract="0.31814753"
                           y3="5.08847"
                           yFract="0.5672613"
                           z3="5.83991"
                           zFract="0.24891922"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50619"
                           xFract="0.31906183"
                           y3="7.32059"
                           yFract="0.81609745"
                           z3="6.04114"
                           zFract="0.25095188"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77234"
                           xFract="0.1419738"
                           y3="5.75069"
                           yFract="0.64108541"
                           z3="7.83829"
                           zFract="0.34619723"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08829"
                           xFract="0.14394128"
                           y3="8.00597"
                           yFract="0.89250343"
                           z3="8.03322"
                           zFract="0.34782435"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3704"
                           xFract="0.39220667"
                           y3="5.76703"
                           yFract="0.64290699"
                           z3="8.0630"
                           zFract="0.34926819"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66667"
                           xFract="0.39354401"
                           y3="7.9994"
                           yFract="0.89177101"
                           z3="8.23403"
                           zFract="0.34986348"/>
                     <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="6.20781"
                           xFract="0.567119"
                           y3="0.59347"
                           yFract="0.06615988"
                           z3="5.70183"
                           zFract="0.24993508"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51833"
                           xFract="0.5691219"
                           y3="2.83866"
                           yFract="0.31645307"
                           z3="5.82341"
                           zFract="0.24813629"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80687"
                           xFract="0.81829484"
                           y3="0.59457"
                           yFract="0.06628251"
                           z3="5.83261"
                           zFract="0.24859985"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10125"
                           xFract="0.81840383"
                           y3="2.84577"
                           yFract="0.31724569"
                           z3="6.03593"
                           zFract="0.2506916"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.33629"
                           xFract="0.63804867"
                           y3="1.28055"
                           yFract="0.14275538"
                           z3="7.82071"
                           zFract="0.34543566"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71543"
                           xFract="0.64773701"
                           y3="3.50679"
                           yFract="0.39093603"
                           z3="8.00623"
                           zFract="0.34648526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95219"
                           xFract="0.8911933"
                           y3="1.27551"
                           yFract="0.14219352"
                           z3="8.05397"
                           zFract="0.34889398"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25689"
                           xFract="0.89367705"
                           y3="3.50191"
                           yFract="0.39039201"
                           z3="8.1942"
                           zFract="0.34802271"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
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                  <formula concise="Br6Cu64">
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.39048677"
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                     <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 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03582"
                           xFract="0.06716212"
                           y3="0.59363"
                           yFract="0.06617772"
                           z3="5.38509"
                           zFract="0.24992449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34499"
                           xFract="0.06900732"
                           y3="2.83931"
                           yFract="0.31652553"
                           z3="5.50698"
                           zFract="0.24814339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63514"
                           xFract="0.31831311"
                           y3="0.59563"
                           yFract="0.06640068"
                           z3="5.51484"
                           zFract="0.24853844"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92788"
                           xFract="0.31829967"
                           y3="2.84618"
                           yFract="0.3172914"
                           z3="5.71864"
                           zFract="0.25065864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16485"
                           xFract="0.13814385"
                           y3="1.28073"
                           yFract="0.14277544"
                           z3="7.5062"
                           zFract="0.34552859"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54296"
                           xFract="0.14772374"
                           y3="3.50713"
                           yFract="0.39097393"
                           z3="7.69147"
                           zFract="0.34656911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77986"
                           xFract="0.39121966"
                           y3="1.27538"
                           yFract="0.14217903"
                           z3="7.7364"
                           zFract="0.34884572"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08612"
                           xFract="0.39381533"
                           y3="3.50248"
                           yFract="0.39045555"
                           z3="7.87863"
                           zFract="0.34806308"/>
                     <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="3.62657"
                           xFract="0.06764133"
                           y3="5.09479"
                           yFract="0.56796585"
                           z3="5.68671"
                           zFract="0.24915268"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90693"
                           xFract="0.06658945"
                           y3="7.34249"
                           yFract="0.81853886"
                           z3="5.84524"
                           zFract="0.2491789"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21354"
                           xFract="0.31809274"
                           y3="5.08789"
                           yFract="0.56719664"
                           z3="5.84055"
                           zFract="0.24895296"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50638"
                           xFract="0.319023"
                           y3="7.32162"
                           yFract="0.81621228"
                           z3="6.04082"
                           zFract="0.25093453"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77137"
                           xFract="0.1418717"
                           y3="5.75084"
                           yFract="0.64110213"
                           z3="7.83982"
                           zFract="0.34627192"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08765"
                           xFract="0.14384443"
                           y3="8.0066"
                           yFract="0.89257367"
                           z3="8.03525"
                           zFract="0.34792085"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3706"
                           xFract="0.39217658"
                           y3="5.76792"
                           yFract="0.64300621"
                           z3="8.06124"
                           zFract="0.34918315"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66546"
                           xFract="0.39322325"
                           y3="8.00307"
                           yFract="0.89218014"
                           z3="8.23268"
                           zFract="0.34979719"/>
                     <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="6.20835"
                           xFract="0.56716231"
                           y3="0.59363"
                           yFract="0.06617772"
                           z3="5.70164"
                           zFract="0.24992429"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51752"
                           xFract="0.56900751"
                           y3="2.83931"
                           yFract="0.31652553"
                           z3="5.82354"
                           zFract="0.24814367"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80767"
                           xFract="0.8183133"
                           y3="0.59563"
                           yFract="0.06640068"
                           z3="5.83139"
                           zFract="0.24853824"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10041"
                           xFract="0.81829986"
                           y3="2.84618"
                           yFract="0.3172914"
                           z3="6.03519"
                           zFract="0.25065845"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.33737"
                           xFract="0.63814308"
                           y3="1.28073"
                           yFract="0.14277544"
                           z3="7.82276"
                           zFract="0.3455289"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71548"
                           xFract="0.64772296"
                           y3="3.50713"
                           yFract="0.39097393"
                           z3="8.00803"
                           zFract="0.34656942"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95239"
                           xFract="0.89121985"
                           y3="1.27538"
                           yFract="0.14217903"
                           z3="8.05295"
                           zFract="0.34884553"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25865"
                           xFract="0.89381552"
                           y3="3.50248"
                           yFract="0.39045555"
                           z3="8.19518"
                           zFract="0.34806288"/>
                     <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="8.7991"
                           xFract="0.56764153"
                           y3="5.09479"
                           yFract="0.56796585"
                           z3="6.00326"
                           zFract="0.24915248"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07946"
                           xFract="0.56658964"
                           y3="7.34249"
                           yFract="0.81853886"
                           z3="6.16179"
                           zFract="0.2491787"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38607"
                           xFract="0.81809293"
                           y3="5.08789"
                           yFract="0.56719664"
                           z3="6.1571"
                           zFract="0.24895276"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6789"
                           xFract="0.81902223"
                           y3="7.32162"
                           yFract="0.81621228"
                           z3="6.35737"
                           zFract="0.25093436"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9439"
                           xFract="0.64187189"
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                  <formula concise="Br6Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           yFract="0.06632264"
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                           z3="5.50764"
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                           y3="0.59757"
                           yFract="0.06661695"
                           z3="5.51409"
                           zFract="0.24849816"/>
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                           yFract="0.31739842"
                           z3="5.71937"
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                           yFract="0.14290922"
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                           y3="3.50778"
                           yFract="0.39104639"
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                           yFract="0.14237077"
                           z3="7.73456"
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                           yFract="0.39055365"
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                           yFract="0.66843362"
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                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03697"
                           xFract="0.06716333"
                           y3="0.59561"
                           yFract="0.06639845"
                           z3="5.38598"
                           zFract="0.24995983"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34379"
                           xFract="0.06883357"
                           y3="2.84035"
                           yFract="0.31664147"
                           z3="5.50798"
                           zFract="0.24819227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63602"
                           xFract="0.3182338"
                           y3="0.59859"
                           yFract="0.06673066"
                           z3="5.5137"
                           zFract="0.24847721"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92662"
                           xFract="0.3180968"
                           y3="2.84764"
                           yFract="0.31745416"
                           z3="5.71976"
                           zFract="0.25071265"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16743"
                           xFract="0.13829162"
                           y3="1.28256"
                           yFract="0.14297945"
                           z3="7.50897"
                           zFract="0.3456487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54619"
                           xFract="0.14798099"
                           y3="3.50812"
                           yFract="0.3910843"
                           z3="7.69216"
                           zFract="0.34659067"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78245"
                           xFract="0.39132453"
                           y3="1.2780"
                           yFract="0.1424711"
                           z3="7.7336"
                           zFract="0.34870185"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08654"
                           xFract="0.39378152"
                           y3="3.50382"
                           yFract="0.39060493"
                           z3="7.88019"
                           zFract="0.34813318"/>
                     <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="3.62493"
                           xFract="0.0674406"
                           y3="5.09555"
                           yFract="0.56805058"
                           z3="5.6866"
                           zFract="0.24915095"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9074"
                           xFract="0.06658046"
                           y3="7.34347"
                           yFract="0.81864811"
                           z3="5.84559"
                           zFract="0.24919241"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21168"
                           xFract="0.31783964"
                           y3="5.08921"
                           yFract="0.56734379"
                           z3="5.84005"
                           zFract="0.24893255"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5071"
                           xFract="0.3190093"
                           y3="7.32312"
                           yFract="0.81637949"
                           z3="6.03876"
                           zFract="0.25083282"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77004"
                           xFract="0.14167372"
                           y3="5.75209"
                           yFract="0.64124148"
                           z3="7.84266"
                           zFract="0.34640757"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08625"
                           xFract="0.14353473"
                           y3="8.00974"
                           yFract="0.89292371"
                           z3="8.03814"
                           zFract="0.34805591"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37016"
                           xFract="0.39201022"
                           y3="5.77015"
                           yFract="0.64325481"
                           z3="8.05725"
                           zFract="0.34899257"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66438"
                           xFract="0.3928784"
                           y3="8.0074"
                           yFract="0.89266285"
                           z3="8.22845"
                           zFract="0.34959363"/>
                     <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="6.2095"
                           xFract="0.56716353"
                           y3="0.59561"
                           yFract="0.06639845"
                           z3="5.70254"
                           zFract="0.2499601"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51631"
                           xFract="0.56883279"
                           y3="2.84035"
                           yFract="0.31664147"
                           z3="5.82454"
                           zFract="0.24819258"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80855"
                           xFract="0.818234"
                           y3="0.59859"
                           yFract="0.06673066"
                           z3="5.83025"
                           zFract="0.24847701"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09915"
                           xFract="0.81809699"
                           y3="2.84764"
                           yFract="0.31745416"
                           z3="6.03631"
                           zFract="0.25071245"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.33996"
                           xFract="0.63829182"
                           y3="1.28256"
                           yFract="0.14297945"
                           z3="7.82553"
                           zFract="0.34564897"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71872"
                           xFract="0.64798118"
                           y3="3.50812"
                           yFract="0.3910843"
                           z3="8.00872"
                           zFract="0.34659095"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95498"
                           xFract="0.89132472"
                           y3="1.2780"
                           yFract="0.1424711"
                           z3="8.05016"
                           zFract="0.34870213"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25907"
                           xFract="0.89378171"
                           y3="3.50382"
                           yFract="0.39060493"
                           z3="8.19675"
                           zFract="0.34813346"/>
                     <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="8.79746"
                           xFract="0.56744079"
                           y3="5.09555"
                           yFract="0.56805058"
                           z3="6.00315"
                           zFract="0.24915076"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07993"
                           xFract="0.56658065"
                           y3="7.34347"
                           yFract="0.81864811"
                           z3="6.16214"
                           zFract="0.24919221"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38421"
                           xFract="0.81783984"
                           y3="5.08921"
                           yFract="0.56734379"
                           z3="6.1566"
                           zFract="0.24893235"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67963"
                           xFract="0.8190095"
                           y3="7.32312"
                           yFract="0.81637949"
                           z3="6.35531"
                           zFract="0.25083262"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94256"
                           xFract="0.64167295"
                           y3="5.75209"
                           yFract="0.64124148"
                           z3="8.15922"
                           zFract="0.34640788"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25878"
                           xFract="0.64353492"
                           y3="8.00974"
                           yFract="0.89292371"
                           z3="8.35469"
                           zFract="0.34805572"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54269"
                           xFract="0.89201041"
                           y3="5.77015"
                           yFract="0.64325481"
                           z3="8.3738"
                           zFract="0.34899237"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83691"
                           xFract="0.8928786"
                           y3="8.0074"
                           yFract="0.89266285"
                           z3="8.5450"
                           zFract="0.34959344"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.23064"
                           xFract="0.12683354"
                           y3="6.82111"
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                  <formula concise="Br6Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           y3="0.59877"
                           yFract="0.06675072"
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                           y3="2.84876"
                           yFract="0.31757902"
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                           yFract="0.39120804"
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                           z3="7.73428"
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                           yFract="0.39073536"
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                           yFract="0.91843362"
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                           y3="5.99601"
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03752"
                           xFract="0.06718374"
                           y3="0.5962"
                           yFract="0.06646422"
                           z3="5.38757"
                           zFract="0.25003222"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34452"
                           xFract="0.06888081"
                           y3="2.84077"
                           yFract="0.31668829"
                           z3="5.5093"
                           zFract="0.2482517"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63518"
                           xFract="0.3181365"
                           y3="0.59888"
                           yFract="0.06676299"
                           z3="5.51496"
                           zFract="0.24853855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9282"
                           xFract="0.31815179"
                           y3="2.8494"
                           yFract="0.31765036"
                           z3="5.72041"
                           zFract="0.2507358"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16788"
                           xFract="0.13819185"
                           y3="1.28514"
                           yFract="0.14326707"
                           z3="7.50761"
                           zFract="0.34557897"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54682"
                           xFract="0.14794526"
                           y3="3.50986"
                           yFract="0.39127827"
                           z3="7.69063"
                           zFract="0.34651381"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78467"
                           xFract="0.39139585"
                           y3="1.28058"
                           yFract="0.14275872"
                           z3="7.73467"
                           zFract="0.34874159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08694"
                           xFract="0.39371801"
                           y3="3.50566"
                           yFract="0.39081006"
                           z3="7.88145"
                           zFract="0.34818836"/>
                     <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="3.62536"
                           xFract="0.06744662"
                           y3="5.09619"
                           yFract="0.56812192"
                           z3="5.68768"
                           zFract="0.24919956"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90719"
                           xFract="0.06657016"
                           y3="7.34329"
                           yFract="0.81862804"
                           z3="5.84364"
                           zFract="0.24910137"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21132"
                           xFract="0.31766713"
                           y3="5.09169"
                           yFract="0.56762026"
                           z3="5.83899"
                           zFract="0.24887946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50628"
                           xFract="0.31890783"
                           y3="7.32352"
                           yFract="0.81642409"
                           z3="6.03818"
                           zFract="0.25080717"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77078"
                           xFract="0.14159366"
                           y3="5.75482"
                           yFract="0.64154582"
                           z3="7.84259"
                           zFract="0.34639758"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08696"
                           xFract="0.14346731"
                           y3="8.01219"
                           yFract="0.89319684"
                           z3="8.03523"
                           zFract="0.34791257"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3695"
                           xFract="0.39190866"
                           y3="5.77083"
                           yFract="0.64333061"
                           z3="8.05874"
                           zFract="0.34906359"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66642"
                           xFract="0.39326163"
                           y3="8.00405"
                           yFract="0.89228939"
                           z3="8.22753"
                           zFract="0.34954996"/>
                     <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="6.21004"
                           xFract="0.56718296"
                           y3="0.5962"
                           yFract="0.06646422"
                           z3="5.70412"
                           zFract="0.25003206"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51705"
                           xFract="0.568881"
                           y3="2.84077"
                           yFract="0.31668829"
                           z3="5.82585"
                           zFract="0.2482515"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80771"
                           xFract="0.81813669"
                           y3="0.59888"
                           yFract="0.06676299"
                           z3="5.83151"
                           zFract="0.24853836"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10073"
                           xFract="0.81815199"
                           y3="2.8494"
                           yFract="0.31765036"
                           z3="6.03696"
                           zFract="0.2507356"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3404"
                           xFract="0.63819108"
                           y3="1.28514"
                           yFract="0.14326707"
                           z3="7.82417"
                           zFract="0.34557927"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71935"
                           xFract="0.64794546"
                           y3="3.50986"
                           yFract="0.39127827"
                           z3="8.00718"
                           zFract="0.34651362"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9572"
                           xFract="0.89139605"
                           y3="1.28058"
                           yFract="0.14275872"
                           z3="8.05122"
                           zFract="0.3487414"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25947"
                           xFract="0.8937182"
                           y3="3.50566"
                           yFract="0.39081006"
                           z3="8.19801"
                           zFract="0.34818864"/>
                     <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="8.79789"
                           xFract="0.56744682"
                           y3="5.09619"
                           yFract="0.56812192"
                           z3="6.00424"
                           zFract="0.24919984"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07972"
                           xFract="0.56657035"
                           y3="7.34329"
                           yFract="0.81862804"
                           z3="6.1602"
                           zFract="0.24910165"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38385"
                           xFract="0.81766732"
                           y3="5.09169"
                           yFract="0.56762026"
                           z3="6.15555"
                           zFract="0.24887974"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67881"
                           xFract="0.81890802"
                           y3="7.32352"
                           yFract="0.81642409"
                           z3="6.35473"
                           zFract="0.25080697"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94331"
                           xFract="0.64159385"
                           y3="5.75482"
                           yFract="0.64154582"
                           z3="8.15914"
                           zFract="0.34639739"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25949"
                           xFract="0.6434675"
                           y3="8.01219"
                           yFract="0.89319684"
                           z3="8.35179"
                           zFract="0.34791284"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54203"
                           xFract="0.89190885"
                           y3="5.77083"
                           yFract="0.64333061"
                           z3="8.37529"
                           zFract="0.34906339"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83895"
                           xFract="0.89326182"
                           y3="8.00405"
                           yFract="0.89228939"
                           z3="8.54408"
                           zFract="0.34954977"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.23431"
                           xFract="0.12728214"
                           y3="6.81942"
                           yFract="0.76022715"
                           z3="10.0195"
                           zFract="0.44592247"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.13486"
                           xFract="0.26903752"
                           y3="0.61213"
                           yFract="0.06824009"
                           z3="9.64307"
                           zFract="0.4445988"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.4359"
                           xFract="0.49104415"
                           y3="4.10119"
                           yFract="0.45719958"
                           z3="10.00518"
                           zFract="0.44343432"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.40684"
                           xFract="0.62728234"
                           y3="6.81942"
                           yFract="0.76022715"
                           z3="10.33606"
                           zFract="0.44592275"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.30739"
                           xFract="0.76903771"
                           y3="0.61213"
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                  <formula concise="Br6Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           z3="5.50953"
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                           y3="0.59893"
                           yFract="0.06676856"
                           z3="5.51518"
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                           yFract="0.31768604"
                           z3="5.72053"
                           zFract="0.25074011"/>
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                           y3="1.2856"
                           yFract="0.14331835"
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                           yFract="0.39131394"
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                           yFract="0.14281"
                           z3="7.73486"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.74343384"
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                           yFract="0.56767043"
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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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03694"
                           xFract="0.06707436"
                           y3="0.59716"
                           yFract="0.06657124"
                           z3="5.38693"
                           zFract="0.25000212"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34551"
                           xFract="0.06888932"
                           y3="2.84234"
                           yFract="0.31686332"
                           z3="5.50898"
                           zFract="0.24823113"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63567"
                           xFract="0.31817776"
                           y3="0.59899"
                           yFract="0.06677525"
                           z3="5.51625"
                           zFract="0.24859778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93025"
                           xFract="0.31829054"
                           y3="2.85047"
                           yFract="0.31776965"
                           z3="5.72023"
                           zFract="0.25071961"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16947"
                           xFract="0.13822393"
                           y3="1.28733"
                           yFract="0.14351121"
                           z3="7.5070"
                           zFract="0.34554196"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54832"
                           xFract="0.14796531"
                           y3="3.51211"
                           yFract="0.3915291"
                           z3="7.68861"
                           zFract="0.34641048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78548"
                           xFract="0.39137808"
                           y3="1.28231"
                           yFract="0.14295158"
                           z3="7.73633"
                           zFract="0.34881463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08765"
                           xFract="0.39361171"
                           y3="3.50881"
                           yFract="0.39116122"
                           z3="7.88248"
                           zFract="0.34822962"/>
                     <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="3.62547"
                           xFract="0.06739062"
                           y3="5.09739"
                           yFract="0.5682557"
                           z3="5.68805"
                           zFract="0.24921469"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90658"
                           xFract="0.06647454"
                           y3="7.34395"
                           yFract="0.81870162"
                           z3="5.84155"
                           zFract="0.24900349"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21215"
                           xFract="0.31765518"
                           y3="5.09335"
                           yFract="0.56780532"
                           z3="5.83866"
                           zFract="0.24885874"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50609"
                           xFract="0.31888002"
                           y3="7.32369"
                           yFract="0.81644304"
                           z3="6.03741"
                           zFract="0.25077113"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77228"
                           xFract="0.14159705"
                           y3="5.75737"
                           yFract="0.6418301"
                           z3="7.8425"
                           zFract="0.34638475"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08753"
                           xFract="0.1434691"
                           y3="8.01315"
                           yFract="0.89330386"
                           z3="8.03418"
                           zFract="0.34785981"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36882"
                           xFract="0.39178517"
                           y3="5.77187"
                           yFract="0.64344655"
                           z3="8.06045"
                           zFract="0.34914444"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66834"
                           xFract="0.39350942"
                           y3="8.00293"
                           yFract="0.89216454"
                           z3="8.22729"
                           zFract="0.34953498"/>
                     <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="6.20947"
                           xFract="0.56707455"
                           y3="0.59716"
                           yFract="0.06657124"
                           z3="5.70348"
                           zFract="0.25000192"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51804"
                           xFract="0.56888952"
                           y3="2.84234"
                           yFract="0.31686332"
                           z3="5.82554"
                           zFract="0.24823141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8082"
                           xFract="0.81817795"
                           y3="0.59899"
                           yFract="0.06677525"
                           z3="5.8328"
                           zFract="0.24859758"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10278"
                           xFract="0.81829073"
                           y3="2.85047"
                           yFract="0.31776965"
                           z3="6.03679"
                           zFract="0.25071988"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3420"
                           xFract="0.63822413"
                           y3="1.28733"
                           yFract="0.14351121"
                           z3="7.82356"
                           zFract="0.34554224"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72084"
                           xFract="0.64796454"
                           y3="3.51211"
                           yFract="0.3915291"
                           z3="8.00517"
                           zFract="0.34641079"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95801"
                           xFract="0.89137828"
                           y3="1.28231"
                           yFract="0.14295158"
                           z3="8.05289"
                           zFract="0.34881491"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26018"
                           xFract="0.89361191"
                           y3="3.50881"
                           yFract="0.39116122"
                           z3="8.19903"
                           zFract="0.34822942"/>
                     <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="8.7980"
                           xFract="0.56739081"
                           y3="5.09739"
                           yFract="0.5682557"
                           z3="6.0046"
                           zFract="0.24921449"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07911"
                           xFract="0.56647473"
                           y3="7.34395"
                           yFract="0.81870162"
                           z3="6.1581"
                           zFract="0.24900329"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38468"
                           xFract="0.81765537"
                           y3="5.09335"
                           yFract="0.56780532"
                           z3="6.15521"
                           zFract="0.24885854"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67861"
                           xFract="0.81887925"
                           y3="7.32369"
                           yFract="0.81644304"
                           z3="6.35396"
                           zFract="0.25077096"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94481"
                           xFract="0.64159724"
                           y3="5.75737"
                           yFract="0.6418301"
                           z3="8.15906"
                           zFract="0.34638503"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26006"
                           xFract="0.64346929"
                           y3="8.01315"
                           yFract="0.89330386"
                           z3="8.35074"
                           zFract="0.34786009"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54135"
                           xFract="0.89178536"
                           y3="5.77187"
                           yFract="0.64344655"
                           z3="8.3770"
                           zFract="0.34914424"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84086"
                           xFract="0.89350865"
                           y3="8.00293"
                           yFract="0.89216454"
                           z3="8.54384"
                           zFract="0.34953481"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.23871"
                           xFract="0.12762306"
                           y3="6.82094"
                           yFract="0.7603966"
                           z3="10.02025"
                           zFract="0.4459426"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.13424"
                           xFract="0.26898813"
                           y3="0.61194"
                           yFract="0.06821891"
                           z3="9.64184"
                           zFract="0.44454291"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.43909"
                           xFract="0.49139804"
                           y3="4.10037"
                           yFract="0.45710817"
                           z3="10.00679"
                           zFract="0.4435024"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.41124"
                           xFract="0.62762325"
                           y3="6.82094"
                           yFract="0.7603966"
                           z3="10.33681"
                           zFract="0.44594288"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.30677"
                           xFract="0.76898833"
                           y3="0.61194"
                           yFract="0.06821891"
                           z3="9.95839"
                           zFract="0.44454272"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="2.26656"
                           xFract="-0.00860215"
                           y3="4.10037"
                           yFract="0.45710817"
                           z3="9.69023"
                           zFract="0.44350212"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
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               <molecule id="calculation.position.54">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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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"/>
                     <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"/>
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                           x3="1.03679"
                           xFract="0.06704931"
                           y3="0.59735"
                           yFract="0.06659242"
                           z3="5.38673"
                           zFract="0.2499928"/>
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                           x3="2.3457"
                           xFract="0.06888992"
                           y3="2.84266"
                           yFract="0.31689899"
                           z3="5.50886"
                           zFract="0.24822439"/>
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                           x3="3.63581"
                           xFract="0.31819074"
                           y3="0.5990"
                           yFract="0.06677636"
                           z3="5.51648"
                           zFract="0.2486082"/>
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                           xFract="0.3183188"
                           y3="2.85064"
                           yFract="0.3177886"
                           z3="5.72017"
                           zFract="0.25071537"/>
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                           x3="2.1698"
                           xFract="0.13823473"
                           y3="1.28771"
                           yFract="0.14355357"
                           z3="7.50692"
                           zFract="0.3455366"/>
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                           xFract="0.14797155"
                           y3="3.51252"
                           yFract="0.39157481"
                           z3="7.68824"
                           zFract="0.34639149"/>
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                           x3="4.78557"
                           xFract="0.39137124"
                           y3="1.28259"
                           yFract="0.1429828"
                           z3="7.73665"
                           zFract="0.34882899"/>
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                           x3="6.08779"
                           xFract="0.39359082"
                           y3="3.50943"
                           yFract="0.39123033"
                           z3="7.88265"
                           zFract="0.34823619"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.09763"
                           yFract="0.56828245"
                           z3="5.68808"
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                           xFract="0.06645461"
                           y3="7.3441"
                           yFract="0.81871834"
                           z3="5.84117"
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                           xFract="0.31765855"
                           y3="5.09362"
                           yFract="0.56783542"
                           z3="5.83863"
                           zFract="0.24885632"/>
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                           xFract="0.31887794"
                           y3="7.32371"
                           yFract="0.81644527"
                           z3="6.03726"
                           zFract="0.25076405"/>
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                           xFract="0.14160161"
                           y3="5.75781"
                           yFract="0.64187915"
                           z3="7.84249"
                           zFract="0.34638268"/>
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                           y3="8.01326"
                           yFract="0.89331612"
                           z3="8.03407"
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                           x3="7.3687"
                           xFract="0.39176247"
                           y3="5.77207"
                           yFract="0.64346885"
                           z3="8.06076"
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                           x3="8.66867"
                           xFract="0.39354743"
                           y3="8.00282"
                           yFract="0.89215227"
                           z3="8.22727"
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                           y3="1.51089"
                           yFract="0.16843362"
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03698"
                           xFract="0.06702381"
                           y3="0.59814"
                           yFract="0.06668049"
                           z3="5.38595"
                           zFract="0.24995416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34651"
                           xFract="0.06892102"
                           y3="2.84351"
                           yFract="0.31699375"
                           z3="5.50789"
                           zFract="0.2481749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63646"
                           xFract="0.31821359"
                           y3="0.59972"
                           yFract="0.06685663"
                           z3="5.51655"
                           zFract="0.24860843"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93158"
                           xFract="0.31840633"
                           y3="2.8507"
                           yFract="0.31779529"
                           z3="5.71992"
                           zFract="0.25070077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16999"
                           xFract="0.138217"
                           y3="1.28836"
                           yFract="0.14362603"
                           z3="7.50645"
                           zFract="0.34551281"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5494"
                           xFract="0.14794865"
                           y3="3.51429"
                           yFract="0.39177213"
                           z3="7.68851"
                           zFract="0.34639901"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78577"
                           xFract="0.39136725"
                           y3="1.28301"
                           yFract="0.14302962"
                           z3="7.73725"
                           zFract="0.348856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08894"
                           xFract="0.39364867"
                           y3="3.51039"
                           yFract="0.39133736"
                           z3="7.88244"
                           zFract="0.34822137"/>
                     <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="3.62589"
                           xFract="0.06735625"
                           y3="5.09874"
                           yFract="0.5684062"
                           z3="5.68769"
                           zFract="0.24919425"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90672"
                           xFract="0.06642754"
                           y3="7.34504"
                           yFract="0.81882313"
                           z3="5.84124"
                           zFract="0.24898665"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2132"
                           xFract="0.31774612"
                           y3="5.09354"
                           yFract="0.5678265"
                           z3="5.83919"
                           zFract="0.24888038"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50637"
                           xFract="0.3188671"
                           y3="7.32441"
                           yFract="0.8165233"
                           z3="6.03743"
                           zFract="0.25077006"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77325"
                           xFract="0.14162251"
                           y3="5.7586"
                           yFract="0.64196722"
                           z3="7.8421"
                           zFract="0.34636104"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08871"
                           xFract="0.14354207"
                           y3="8.01389"
                           yFract="0.89338635"
                           z3="8.03403"
                           zFract="0.3478481"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36978"
                           xFract="0.39182744"
                           y3="5.77278"
                           yFract="0.643548"
                           z3="8.06165"
                           zFract="0.34919673"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66871"
                           xFract="0.39342635"
                           y3="8.00507"
                           yFract="0.8924031"
                           z3="8.22757"
                           zFract="0.34954354"/>
                     <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="6.20951"
                           xFract="0.567024"
                           y3="0.59814"
                           yFract="0.06668049"
                           z3="5.70251"
                           zFract="0.24995444"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51904"
                           xFract="0.56892121"
                           y3="2.84351"
                           yFract="0.31699375"
                           z3="5.82445"
                           zFract="0.24817518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80899"
                           xFract="0.81821378"
                           y3="0.59972"
                           yFract="0.06685663"
                           z3="5.8331"
                           zFract="0.24860823"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1041"
                           xFract="0.81840556"
                           y3="2.8507"
                           yFract="0.31779529"
                           z3="6.03648"
                           zFract="0.25070107"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.34252"
                           xFract="0.6382172"
                           y3="1.28836"
                           yFract="0.14362603"
                           z3="7.8230"
                           zFract="0.34551261"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72193"
                           xFract="0.64794885"
                           y3="3.51429"
                           yFract="0.39177213"
                           z3="8.00506"
                           zFract="0.34639881"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9583"
                           xFract="0.89136744"
                           y3="1.28301"
                           yFract="0.14302962"
                           z3="8.0538"
                           zFract="0.34885581"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26147"
                           xFract="0.89364887"
                           y3="3.51039"
                           yFract="0.39133736"
                           z3="8.1990"
                           zFract="0.34822165"/>
                     <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="8.79842"
                           xFract="0.56735645"
                           y3="5.09874"
                           yFract="0.5684062"
                           z3="6.00425"
                           zFract="0.24919452"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07924"
                           xFract="0.56642677"
                           y3="7.34504"
                           yFract="0.81882313"
                           z3="6.15779"
                           zFract="0.24898648"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38573"
                           xFract="0.81774632"
                           y3="5.09354"
                           yFract="0.5678265"
                           z3="6.15575"
                           zFract="0.24888066"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6789"
                           xFract="0.8188673"
                           y3="7.32441"
                           yFract="0.8165233"
                           z3="6.35398"
                           zFract="0.25076986"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94578"
                           xFract="0.6416227"
                           y3="5.7586"
                           yFract="0.64196722"
                           z3="8.15865"
                           zFract="0.34636084"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26123"
                           xFract="0.6435413"
                           y3="8.01389"
                           yFract="0.89338635"
                           z3="8.35059"
                           zFract="0.3478484"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54231"
                           xFract="0.89182763"
                           y3="5.77278"
                           yFract="0.643548"
                           z3="8.3782"
                           zFract="0.34919653"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84123"
                           xFract="0.89342557"
                           y3="8.00507"
                           yFract="0.8924031"
                           z3="8.54412"
                           zFract="0.34954337"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.23955"
                           xFract="0.127526"
                           y3="6.82415"
                           yFract="0.76075445"
                           z3="10.02068"
                           zFract="0.44595509"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.13496"
                           xFract="0.26912659"
                           y3="0.6107"
                           yFract="0.06808068"
                           z3="9.64293"
                           zFract="0.4445943"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.44059"
                           xFract="0.49157081"
                           y3="4.09987"
                           yFract="0.45705243"
                           z3="10.00739"
                           zFract="0.44352719"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.41207"
                           xFract="0.62752523"
                           y3="6.82415"
                           yFract="0.76075445"
                           z3="10.33724"
                           zFract="0.4459554"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.30749"
                           xFract="0.76912678"
                           y3="0.6107"
                           yFract="0.06808068"
                           z3="9.95948"
                           zFract="0.4445941"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="2.26806"
                           xFract="-0.00842939"
                           y3="4.09987"
                           yFract="0.45705243"
                           z3="9.69083"
                           zFract="0.44352692"/>
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                     <bond atomRefs2="a5 a10" 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 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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
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               <molecule id="calculation.position.56">
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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"/>
                     <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"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           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="1.03699"
                           xFract="0.06702255"
                           y3="0.59818"
                           yFract="0.06668495"
                           z3="5.38591"
                           zFract="0.24995218"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34655"
                           xFract="0.06892211"
                           y3="2.84356"
                           yFract="0.31699932"
                           z3="5.50784"
                           zFract="0.24817234"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6365"
                           xFract="0.31821523"
                           y3="0.59976"
                           yFract="0.06686109"
                           z3="5.51655"
                           zFract="0.24860824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93163"
                           xFract="0.31841116"
                           y3="2.8507"
                           yFract="0.31779529"
                           z3="5.71991"
                           zFract="0.25070015"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1700"
                           xFract="0.1382163"
                           y3="1.28839"
                           yFract="0.14362938"
                           z3="7.50642"
                           zFract="0.34551131"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54945"
                           xFract="0.14794849"
                           y3="3.51438"
                           yFract="0.39178216"
                           z3="7.68852"
                           zFract="0.34639919"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78578"
                           xFract="0.3913671"
                           y3="1.28303"
                           yFract="0.14303185"
                           z3="7.73728"
                           zFract="0.34885736"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0890"
                           xFract="0.3936517"
                           y3="3.51044"
                           yFract="0.39134293"
                           z3="7.88243"
                           zFract="0.34822064"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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"/>
                     <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="3.62591"
                           xFract="0.06735485"
                           y3="5.0988"
                           yFract="0.56841289"
                           z3="5.68767"
                           zFract="0.24919315"/>
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                           id="a26"
                           x3="4.90673"
                           xFract="0.06642573"
                           y3="7.34509"
                           yFract="0.8188287"
                           z3="5.84124"
                           zFract="0.24898654"/>
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                           id="a27"
                           x3="6.21324"
                           xFract="0.31774999"
                           y3="5.09354"
                           yFract="0.5678265"
                           z3="5.83922"
                           zFract="0.24888168"/>
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                           id="a28"
                           x3="7.50638"
                           xFract="0.31886585"
                           y3="7.32445"
                           yFract="0.81652776"
                           z3="6.03744"
                           zFract="0.25077043"/>
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                           id="a29"
                           x3="4.77329"
                           xFract="0.14162415"
                           y3="5.75864"
                           yFract="0.64197168"
                           z3="7.84208"
                           zFract="0.34635991"/>
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                           x3="6.08876"
                           xFract="0.14354468"
                           y3="8.01393"
                           yFract="0.89339081"
                           z3="8.03403"
                           zFract="0.34784789"/>
                     <atom elementType="Cu"
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                           x3="7.36984"
                           xFract="0.39183101"
                           y3="5.77282"
                           yFract="0.64355246"
                           z3="8.0617"
                           zFract="0.34919885"/>
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                           id="a32"
                           x3="8.66871"
                           xFract="0.39341968"
                           y3="8.00519"
                           yFract="0.89241648"
                           z3="8.22758"
                           zFract="0.34954381"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
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                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03771"
                           xFract="0.06704939"
                           y3="0.59895"
                           yFract="0.06677079"
                           z3="5.38578"
                           zFract="0.24994268"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34789"
                           xFract="0.06902498"
                           y3="2.84404"
                           yFract="0.31705283"
                           z3="5.50756"
                           zFract="0.24815447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63701"
                           xFract="0.31819067"
                           y3="0.60109"
                           yFract="0.06700936"
                           z3="5.51625"
                           zFract="0.24859041"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93195"
                           xFract="0.31842488"
                           y3="2.85101"
                           yFract="0.31782985"
                           z3="5.72037"
                           zFract="0.2507204"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17005"
                           xFract="0.13818782"
                           y3="1.28899"
                           yFract="0.14369627"
                           z3="7.50676"
                           zFract="0.3455262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55066"
                           xFract="0.14799326"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="7.68886"
                           zFract="0.34640955"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78601"
                           xFract="0.39133825"
                           y3="1.28395"
                           yFract="0.14313441"
                           z3="7.73761"
                           zFract="0.34887071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09031"
                           xFract="0.39377944"
                           y3="3.51042"
                           yFract="0.3913407"
                           z3="7.88185"
                           zFract="0.34818955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6268"
                           xFract="0.06738813"
                           y3="5.09975"
                           yFract="0.56851879"
                           z3="5.6875"
                           zFract="0.24918098"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90738"
                           xFract="0.06643748"
                           y3="7.34601"
                           yFract="0.81893127"
                           z3="5.8422"
                           zFract="0.24902839"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21388"
                           xFract="0.31780353"
                           y3="5.09369"
                           yFract="0.56784322"
                           z3="5.83979"
                           zFract="0.24890646"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50667"
                           xFract="0.31883835"
                           y3="7.32545"
                           yFract="0.81663924"
                           z3="6.03797"
                           zFract="0.25079292"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77418"
                           xFract="0.14163855"
                           y3="5.75993"
                           yFract="0.64211548"
                           z3="7.84211"
                           zFract="0.3463566"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08988"
                           xFract="0.14359408"
                           y3="8.01499"
                           yFract="0.89350898"
                           z3="8.03415"
                           zFract="0.34784854"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37122"
                           xFract="0.39189722"
                           y3="5.77403"
                           yFract="0.64368735"
                           z3="8.06235"
                           zFract="0.34922349"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6689"
                           xFract="0.39328256"
                           y3="8.00799"
                           yFract="0.89272862"
                           z3="8.22789"
                           zFract="0.3495532"/>
                     <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="6.21024"
                           xFract="0.56704958"
                           y3="0.59895"
                           yFract="0.06677079"
                           z3="5.70234"
                           zFract="0.24994296"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52041"
                           xFract="0.56902421"
                           y3="2.84404"
                           yFract="0.31705283"
                           z3="5.82411"
                           zFract="0.24815431"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80954"
                           xFract="0.81819087"
                           y3="0.60109"
                           yFract="0.06700936"
                           z3="5.83281"
                           zFract="0.24859068"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10448"
                           xFract="0.81842507"
                           y3="2.85101"
                           yFract="0.31782985"
                           z3="6.03692"
                           zFract="0.25072021"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.34257"
                           xFract="0.63818705"
                           y3="1.28899"
                           yFract="0.14369627"
                           z3="7.82331"
                           zFract="0.34552603"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72318"
                           xFract="0.64799249"
                           y3="3.51568"
                           yFract="0.39192708"
                           z3="8.00541"
                           zFract="0.34640939"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95854"
                           xFract="0.89133844"
                           y3="1.28395"
                           yFract="0.14313441"
                           z3="8.05416"
                           zFract="0.34887052"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26284"
                           xFract="0.89377963"
                           y3="3.51042"
                           yFract="0.3913407"
                           z3="8.1984"
                           zFract="0.34818935"/>
                     <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="8.79932"
                           xFract="0.56738736"
                           y3="5.09975"
                           yFract="0.56851879"
                           z3="6.00405"
                           zFract="0.24918081"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0799"
                           xFract="0.5664367"
                           y3="7.34601"
                           yFract="0.81893127"
                           z3="6.15875"
                           zFract="0.24902822"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3864"
                           xFract="0.81780275"
                           y3="5.09369"
                           yFract="0.56784322"
                           z3="6.15635"
                           zFract="0.24890676"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6792"
                           xFract="0.81883854"
                           y3="7.32545"
                           yFract="0.81663924"
                           z3="6.35453"
                           zFract="0.25079319"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9467"
                           xFract="0.64163778"
                           y3="5.75993"
                           yFract="0.64211548"
                           z3="8.15866"
                           zFract="0.34635644"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26241"
                           xFract="0.64359428"
                           y3="8.01499"
                           yFract="0.89350898"
                           z3="8.3507"
                           zFract="0.34784835"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54375"
                           xFract="0.89189741"
                           y3="5.77403"
                           yFract="0.64368735"
                           z3="8.37891"
                           zFract="0.34922377"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84143"
                           xFract="0.89328276"
                           y3="8.00799"
                           yFract="0.89272862"
                           z3="8.54444"
                           zFract="0.34955301"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.24071"
                           xFract="0.12761759"
                           y3="6.82452"
                           yFract="0.7607957"
                           z3="10.01972"
                           zFract="0.44590586"/>
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                           id="a66"
                           x3="3.13582"
                           xFract="0.26917696"
                           y3="0.61129"
                           yFract="0.06814645"
                           z3="9.64311"
                           zFract="0.44459932"/>
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                           id="a67"
                           x3="7.44072"
                           xFract="0.49156005"
                           y3="4.10029"
                           yFract="0.45709925"
                           z3="10.00822"
                           zFract="0.44356525"/>
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                           id="a68"
                           x3="10.41324"
                           xFract="0.62761778"
                           y3="6.82452"
                           yFract="0.7607957"
                           z3="10.33627"
                           zFract="0.44590567"/>
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                           id="a69"
                           x3="8.30835"
                           xFract="0.76917715"
                           y3="0.61129"
                           yFract="0.06814645"
                           z3="9.95966"
                           zFract="0.44459912"/>
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                           x3="2.2682"
                           xFract="-0.00843918"
                           y3="4.10029"
                           yFract="0.45709925"
                           z3="9.69167"
                           zFract="0.44356542"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 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"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="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="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
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               <molecule id="calculation.position.58">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03807"
                           xFract="0.06706253"
                           y3="0.59934"
                           yFract="0.06681427"
                           z3="5.38572"
                           zFract="0.24993816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34855"
                           xFract="0.06907545"
                           y3="2.84428"
                           yFract="0.31707959"
                           z3="5.50742"
                           zFract="0.24814557"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63726"
                           xFract="0.31817763"
                           y3="0.60176"
                           yFract="0.06708405"
                           z3="5.5161"
                           zFract="0.24858149"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93211"
                           xFract="0.31843202"
                           y3="2.85116"
                           yFract="0.31784657"
                           z3="5.7206"
                           zFract="0.25073053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17007"
                           xFract="0.13817309"
                           y3="1.28929"
                           yFract="0.14372971"
                           z3="7.50693"
                           zFract="0.34553366"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55126"
                           xFract="0.14801572"
                           y3="3.51632"
                           yFract="0.39199843"
                           z3="7.68902"
                           zFract="0.3464143"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78613"
                           xFract="0.3913243"
                           y3="1.28441"
                           yFract="0.14318569"
                           z3="7.73777"
                           zFract="0.34887714"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09097"
                           xFract="0.39384379"
                           y3="3.51041"
                           yFract="0.39133959"
                           z3="7.88155"
                           zFract="0.34817352"/>
                     <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="3.62724"
                           xFract="0.06740401"
                           y3="5.10023"
                           yFract="0.5685723"
                           z3="5.68741"
                           zFract="0.24917466"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9077"
                           xFract="0.06644287"
                           y3="7.34647"
                           yFract="0.81898255"
                           z3="5.84268"
                           zFract="0.24904933"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21419"
                           xFract="0.31782905"
                           y3="5.09377"
                           yFract="0.56785214"
                           z3="5.84008"
                           zFract="0.2489191"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50681"
                           xFract="0.31882356"
                           y3="7.32596"
                           yFract="0.8166961"
                           z3="6.03825"
                           zFract="0.25080486"/>
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                           id="a29"
                           x3="4.77462"
                           xFract="0.14164499"
                           y3="5.76058"
                           yFract="0.64218795"
                           z3="7.84212"
                           zFract="0.34635472"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09044"
                           xFract="0.14361878"
                           y3="8.01552"
                           yFract="0.89356807"
                           z3="8.03421"
                           zFract="0.34784887"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37191"
                           xFract="0.39193004"
                           y3="5.77464"
                           yFract="0.64375535"
                           z3="8.06268"
                           zFract="0.34923604"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6690"
                           xFract="0.39321393"
                           y3="8.0094"
                           yFract="0.89288581"
                           z3="8.22805"
                           zFract="0.3495581"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <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"/>
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                           id="a41"
                           x3="6.2106"
                           xFract="0.56706273"
                           y3="0.59934"
                           yFract="0.06681427"
                           z3="5.70227"
                           zFract="0.24993797"/>
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                           xFract="0.56907565"
                           y3="2.84428"
                           yFract="0.31707959"
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                           zFract="0.24814537"/>
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                           yFract="0.06708405"
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                           zFract="0.24858177"/>
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                           zFract="0.25073034"/>
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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"/>
                     <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="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
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               <molecule id="calculation.position.60">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03878"
                           xFract="0.06708396"
                           y3="0.60019"
                           yFract="0.06690902"
                           z3="5.38636"
                           zFract="0.24996487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34984"
                           xFract="0.06915517"
                           y3="2.84509"
                           yFract="0.31716989"
                           z3="5.50806"
                           zFract="0.24817067"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63789"
                           xFract="0.31819688"
                           y3="0.60251"
                           yFract="0.06716766"
                           z3="5.51574"
                           zFract="0.24856145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93272"
                           xFract="0.31843989"
                           y3="2.85208"
                           yFract="0.31794913"
                           z3="5.72079"
                           zFract="0.25073619"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17057"
                           xFract="0.13814202"
                           y3="1.29072"
                           yFract="0.14388913"
                           z3="7.50749"
                           zFract="0.34555623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55245"
                           xFract="0.14805468"
                           y3="3.51769"
                           yFract="0.39215116"
                           z3="7.68985"
                           zFract="0.34644771"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78677"
                           xFract="0.39129676"
                           y3="1.28602"
                           yFract="0.14336517"
                           z3="7.7377"
                           zFract="0.34886931"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09222"
                           xFract="0.39394019"
                           y3="3.51085"
                           yFract="0.39138864"
                           z3="7.88154"
                           zFract="0.3481687"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.62825"
                           xFract="0.06744611"
                           y3="5.10123"
                           yFract="0.56868378"
                           z3="5.68794"
                           zFract="0.24919507"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90832"
                           xFract="0.06643783"
                           y3="7.34764"
                           yFract="0.81911298"
                           z3="5.84335"
                           zFract="0.24907717"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2151"
                           xFract="0.31786593"
                           y3="5.09469"
                           yFract="0.5679547"
                           z3="5.8405"
                           zFract="0.24893474"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5078"
                           xFract="0.31886539"
                           y3="7.32693"
                           yFract="0.81680423"
                           z3="6.03869"
                           zFract="0.25082113"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77565"
                           xFract="0.14166237"
                           y3="5.76206"
                           yFract="0.64235294"
                           z3="7.84228"
                           zFract="0.34635682"/>
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                           id="a30"
                           x3="6.09138"
                           xFract="0.1435947"
                           y3="8.01759"
                           yFract="0.89379883"
                           z3="8.03441"
                           zFract="0.34785213"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37353"
                           xFract="0.3920089"
                           y3="5.77604"
                           yFract="0.64391142"
                           z3="8.06309"
                           zFract="0.34924836"/>
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                           id="a32"
                           x3="8.67028"
                           xFract="0.39323937"
                           y3="8.01117"
                           yFract="0.89308313"
                           z3="8.22822"
                           zFract="0.34955947"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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="6.21131"
                           xFract="0.56708416"
                           y3="0.60019"
                           yFract="0.06690902"
                           z3="5.70292"
                           zFract="0.24996515"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52236"
                           xFract="0.5691544"
                           y3="2.84509"
                           yFract="0.31716989"
                           z3="5.82461"
                           zFract="0.2481705"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81042"
                           xFract="0.81819708"
                           y3="0.60251"
                           yFract="0.06716766"
                           z3="5.83229"
                           zFract="0.24856125"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10525"
                           xFract="0.81844009"
                           y3="2.85208"
                           yFract="0.31794913"
                           z3="6.03734"
                           zFract="0.250736"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3431"
                           xFract="0.63814221"
                           y3="1.29072"
                           yFract="0.14388913"
                           z3="7.82404"
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
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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"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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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 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.03991"
                           xFract="0.06708935"
                           y3="0.60206"
                           yFract="0.06711749"
                           z3="5.38782"
                           zFract="0.25002733"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35198"
                           xFract="0.06923264"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.50957"
                           zFract="0.2482318"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63944"
                           xFract="0.3182773"
                           y3="0.60376"
                           yFract="0.06730701"
                           z3="5.5153"
                           zFract="0.24853414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93497"
                           xFract="0.31849413"
                           y3="2.85502"
                           yFract="0.31827688"
                           z3="5.72088"
                           zFract="0.25072904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17293"
                           xFract="0.13814691"
                           y3="1.29474"
                           yFract="0.14433728"
                           z3="7.50847"
                           zFract="0.34558891"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55598"
                           xFract="0.14824375"
                           y3="3.52043"
                           yFract="0.39245661"
                           z3="7.6902"
                           zFract="0.34644945"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78857"
                           xFract="0.39124475"
                           y3="1.29009"
                           yFract="0.14381889"
                           z3="7.73681"
                           zFract="0.34881535"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09436"
                           xFract="0.39398379"
                           y3="3.51379"
                           yFract="0.39171639"
                           z3="7.88152"
                           zFract="0.34815667"/>
                     <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="3.63064"
                           xFract="0.06755719"
                           y3="5.10339"
                           yFract="0.56892458"
                           z3="5.68917"
                           zFract="0.24924256"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91021"
                           xFract="0.0664767"
                           y3="7.35023"
                           yFract="0.81940171"
                           z3="5.8435"
                           zFract="0.24907447"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21766"
                           xFract="0.31794735"
                           y3="5.09768"
                           yFract="0.56828803"
                           z3="5.84071"
                           zFract="0.24893226"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51079"
                           xFract="0.3190478"
                           y3="7.32885"
                           yFract="0.81701827"
                           z3="6.03886"
                           zFract="0.25081731"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7788"
                           xFract="0.14180804"
                           y3="5.76492"
                           yFract="0.64267177"
                           z3="7.84185"
                           zFract="0.34632268"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09305"
                           xFract="0.14348736"
                           y3="8.02243"
                           yFract="0.89433839"
                           z3="8.03538"
                           zFract="0.34788496"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3764"
                           xFract="0.39208974"
                           y3="5.77958"
                           yFract="0.64430606"
                           z3="8.06332"
                           zFract="0.34924501"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67407"
                           xFract="0.39349411"
                           y3="8.01318"
                           yFract="0.8933072"
                           z3="8.22835"
                           zFract="0.34955131"/>
                     <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="6.21243"
                           xFract="0.56708858"
                           y3="0.60206"
                           yFract="0.06711749"
                           z3="5.70437"
                           zFract="0.25002716"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5245"
                           xFract="0.56923187"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.82613"
                           zFract="0.2482321"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81197"
                           xFract="0.81827749"
                           y3="0.60376"
                           yFract="0.06730701"
                           z3="5.83185"
                           zFract="0.24853395"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1075"
                           xFract="0.81849432"
                           y3="2.85502"
                           yFract="0.31827688"
                           z3="6.03743"
                           zFract="0.25072884"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.34545"
                           xFract="0.63814614"
                           y3="1.29474"
                           yFract="0.14433728"
                           z3="7.82502"
                           zFract="0.34558875"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7285"
                           xFract="0.64824297"
                           y3="3.52043"
                           yFract="0.39245661"
                           z3="8.00675"
                           zFract="0.34644929"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9611"
                           xFract="0.89124494"
                           y3="1.29009"
                           yFract="0.14381889"
                           z3="8.05336"
                           zFract="0.34881516"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26689"
                           xFract="0.89398398"
                           y3="3.51379"
                           yFract="0.39171639"
                           z3="8.19807"
                           zFract="0.34815648"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
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                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
                     <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 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a32" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a67" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a61" 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 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="70">0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="70">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="70">0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="70">0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-93.70662308</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-93.65879626</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-93.69068080</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.2412</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2927738E-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="2.61042584"
                        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="1.04041162"
                        xFract="0.06709502"
                        y3="0.60283104"
                        yFract="0.06720345"
                        z3="5.38756082"
                        zFract="0.25001237"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35229761"
                        xFract="0.06922666"
                        y3="2.84808071"
                        yFract="0.31750329"
                        z3="5.50933051"
                        zFract="0.24821849"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63983687"
                        xFract="0.31826566"
                        y3="0.60466047"
                        yFract="0.06740739"
                        z3="5.51559384"
                        zFract="0.24854535"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93596983"
                        xFract="0.31853619"
                        y3="2.8560029"
                        yFract="0.31838645"
                        z3="5.72055835"
                        zFract="0.25070934"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.17416742"
                        xFract="0.13820873"
                        y3="1.29578078"
                        yFract="0.1444533"
                        z3="7.50851201"
                        zFract="0.34558558"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.55682307"
                        xFract="0.1482639"
                        y3="3.52153471"
                        yFract="0.39257977"
                        z3="7.69027826"
                        zFract="0.34644886"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78923323"
                        xFract="0.39125826"
                        y3="1.29100114"
                        yFract="0.14392047"
                        z3="7.73654717"
                        zFract="0.34879953"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09554026"
                        xFract="0.39398212"
                        y3="3.51587451"
                        yFract="0.39194877"
                        z3="7.88190258"
                        zFract="0.34816783"/>
                  <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="3.63128092"
                        xFract="0.06758654"
                        y3="5.10397716"
                        yFract="0.56899003"
                        z3="5.68913832"
                        zFract="0.24923823"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.91142468"
                        xFract="0.0665519"
                        y3="7.35099024"
                        yFract="0.81948646"
                        z3="5.84305646"
                        zFract="0.24904878"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21860886"
                        xFract="0.31797795"
                        y3="5.09878066"
                        yFract="0.56841073"
                        z3="5.84049338"
                        zFract="0.24891747"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51141816"
                        xFract="0.31906495"
                        y3="7.32963467"
                        yFract="0.81710575"
                        z3="6.03899101"
                        zFract="0.25082037"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.7799846"
                        xFract="0.14187755"
                        y3="5.76573037"
                        yFract="0.64276211"
                        z3="7.84145536"
                        zFract="0.3462993"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.09412038"
                        xFract="0.14354406"
                        y3="8.02327222"
                        yFract="0.89443228"
                        z3="8.03644917"
                        zFract="0.34793088"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37710348"
                        xFract="0.39208621"
                        y3="5.78086826"
                        yFract="0.64444968"
                        z3="8.06360444"
                        zFract="0.34925424"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67535769"
                        xFract="0.39357584"
                        y3="8.01394979"
                        yFract="0.89339302"
                        z3="8.22849802"
                        zFract="0.34955328"/>
                  <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"
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            </molecule>
         </module>
      </module>
   </module>
</module>
