<?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">2025-08-19T14:10:03.000</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"/>
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                        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"
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                  <atom elementType="Cu"
                        id="a46"
                        x3="-7.38876305"
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                        x3="-6.08271446"
                        xFract="0.8961187"
                        y3="1.25280049"
                        yFract="0.13966187"
                        z3="-7.64829106"
                        zFract="0.34515436"/>
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                        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"
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                        id="a53"
                        x3="-11.55069358"
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                        yFract="0.7434335"
                        z3="-3.65212233"
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                  <atom elementType="Cu"
                        id="a54"
                        x3="-14.14180058"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
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                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="-12.84382558"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.73126083"
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                        id="a56"
                        x3="-15.43493258"
                        xFract="0.9934335"
                        y3="8.91133692"
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                        z3="-3.81039933"
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                        id="a57"
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                        yFract="0.56641516"
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                        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"
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                  <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"
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                        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"
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                        zFract="0.34464453"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a10 a15" order="S"/>
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                  <bond atomRefs2="a12 a25" order="S"/>
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                  <bond atomRefs2="a14 a65" order="S"/>
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                  <bond atomRefs2="a15 a41" order="S"/>
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                  <bond atomRefs2="a15 a71" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a67" order="S"/>
                  <bond atomRefs2="a16 a69" order="S"/>
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                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <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="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
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                  <bond atomRefs2="a19 a21" order="S"/>
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                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
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                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
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                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
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                  <bond atomRefs2="a22 a23" order="S"/>
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                  <bond atomRefs2="a23 a59" order="S"/>
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                  <bond atomRefs2="a23 a26" order="S"/>
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                  <bond atomRefs2="a23 a58" order="S"/>
                  <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"/>
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                  <bond atomRefs2="a25 a42" order="S"/>
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                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
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                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
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                  <bond atomRefs2="a27 a31" 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"/>
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                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
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                  <bond atomRefs2="a29 a69" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
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                  <bond atomRefs2="a29 a31" order="S"/>
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                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a66" order="S"/>
                  <bond atomRefs2="a30 a70" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
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                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
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                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a31 a66" order="S"/>
                  <bond atomRefs2="a31 a69" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a70" order="S"/>
                  <bond atomRefs2="a32 a64" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
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                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
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                  <bond atomRefs2="a34 a39" order="S"/>
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                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
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                  <bond atomRefs2="a41 a43" order="S"/>
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                  <bond atomRefs2="a44 a46" order="S"/>
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                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a71" order="S"/>
                  <bond atomRefs2="a45 a65" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a69" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a72" order="S"/>
                  <bond atomRefs2="a48 a69" 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 a59" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a63" 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 a70" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a72" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a70" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a65 a71" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
               </bondArray>
               <formula concise="Br8Cu64">
                  <atomArray count="8 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4706.175999999998</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">0.0200</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">760.0000</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 8</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>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           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"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64779"
                           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"
                           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"
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</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="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.74091"
                           xFract="0.3290786"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="9.81878"
                           zFract="0.44538581"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71264"
                           xFract="0.07719112"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="9.97874"
                           zFract="0.44551605"/>
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                           id="a67"
                           x3="9.89343"
                           xFract="0.82714454"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="10.13533"
                           zFract="0.44544335"/>
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                           id="a68"
                           x3="2.14131"
                           xFract="0.20547773"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.53448"
                           zFract="0.44332261"/>
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                           x3="7.30407"
                           xFract="0.45550867"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.00914"
                           zFract="0.44331595"/>
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                           x3="9.88517"
                           xFract="0.57719131"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="10.2953"
                           zFract="0.44551632"/>
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                           x3="7.31384"
                           xFract="0.70547792"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.85103"
                           zFract="0.44332241"/>
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                           x3="12.4766"
                           xFract="0.95550887"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.3257"
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4706.175999999998</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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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06905004"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.36075"
                           zFract="0.24871808"/>
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                           xFract="0.0689111"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.54944"
                           zFract="0.25010488"/>
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                           x3="3.65764"
                           xFract="0.32047918"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.51988"
                           zFract="0.24871088"/>
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                           xFract="0.31801212"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="5.71759"
                           zFract="0.25054378"/>
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                           xFract="0.14434613"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.49126"
                           zFract="0.34462197"/>
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                           xFract="0.14666407"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="7.79713"
                           zFract="0.3516066"/>
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                           x3="4.81757"
                           xFract="0.39611877"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.65962"
                           zFract="0.34515448"/>
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                           xFract="0.39454288"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="7.95749"
                           zFract="0.35175116"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
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                           yFract="0.56641517"
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                           yFract="0.81974172"
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                           yFract="0.56633713"
                           z3="5.83619"
                           zFract="0.24874641"/>
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                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.02443"
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                           yFract="0.63974431"
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                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.11647"
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                           xFract="0.39440924"
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                           yFract="0.64332504"
                           z3="7.9666"
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                           y3="7.98571"
                           yFract="0.89024485"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           z3="1.74864"
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.72091"
                           xFract="0.32603469"
                           y3="2.34661"
                           yFract="0.26159947"
                           z3="9.81878"
                           zFract="0.44541012"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71264"
                           xFract="0.07719112"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="9.97874"
                           zFract="0.44551605"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.89343"
                           xFract="0.82714454"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="10.13533"
                           zFract="0.44544335"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.14131"
                           xFract="0.20547773"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.53448"
                           zFract="0.44332261"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.30407"
                           xFract="0.45550867"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.00914"
                           zFract="0.44331595"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="9.88517"
                           xFract="0.57719131"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="10.2953"
                           zFract="0.44551632"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="7.31384"
                           xFract="0.70547792"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.85103"
                           zFract="0.44332241"/>
                     <atom elementType="Br"
                           id="a72"
                           x3="12.4766"
                           xFract="0.95550887"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.3257"
                           zFract="0.44331623"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
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                  <formula concise="Br8Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
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                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.59436"
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                           z3="5.36075"
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                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.54944"
                           zFract="0.25010488"/>
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                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.51988"
                           zFract="0.24871088"/>
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                           y3="2.8684"
                           yFract="0.31976848"
                           z3="5.71759"
                           zFract="0.25054378"/>
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                           yFract="0.14334734"
                           z3="7.49126"
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                           y3="3.49991"
                           yFract="0.39016905"
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                           y3="1.2528"
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                           z3="7.65962"
                           zFract="0.34515448"/>
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                           yFract="0.39073759"
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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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                           z3="3.96452"
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                           yFract="0.56633713"
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                           yFract="0.63974431"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.72091"
                           xFract="0.32714531"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="9.83878"
                           zFract="0.44638651"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71264"
                           xFract="0.07719112"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="9.97874"
                           zFract="0.44551605"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.89343"
                           xFract="0.82714454"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="10.13533"
                           zFract="0.44544335"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.14131"
                           xFract="0.20547773"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.53448"
                           zFract="0.44332261"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.30407"
                           xFract="0.45550867"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.00914"
                           zFract="0.44331595"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="9.88517"
                           xFract="0.57719131"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="10.2953"
                           zFract="0.44551632"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="7.31384"
                           xFract="0.70547792"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.85103"
                           zFract="0.44332241"/>
                     <atom elementType="Br"
                           id="a72"
                           x3="12.4766"
                           xFract="0.95550887"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.3257"
                           zFract="0.44331623"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
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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="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
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                           z3="5.36075"
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                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.54944"
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                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.51988"
                           zFract="0.24871088"/>
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                           yFract="0.31976848"
                           z3="5.71759"
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                           y3="1.28586"
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                           y3="3.49991"
                           yFract="0.39016905"
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                           z3="7.65962"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.72091"
                           xFract="0.32714531"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="9.81878"
                           zFract="0.44544352"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.73264"
                           xFract="0.07912441"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="9.97874"
                           zFract="0.44545834"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.89343"
                           xFract="0.82714454"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="10.13533"
                           zFract="0.44544335"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.14131"
                           xFract="0.20547773"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.53448"
                           zFract="0.44332261"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.30407"
                           xFract="0.45550867"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.00914"
                           zFract="0.44331595"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="9.88517"
                           xFract="0.57719131"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="10.2953"
                           zFract="0.44551632"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="7.31384"
                           xFract="0.70547792"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.85103"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.72091"
                           xFract="0.32714531"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="9.81878"
                           zFract="0.44544352"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71264"
                           xFract="0.0760805"
                           y3="6.83337"
                           yFract="0.76178229"
                           z3="9.97874"
                           zFract="0.44548264"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.89343"
                           xFract="0.82714454"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="10.13533"
                           zFract="0.44544335"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.14131"
                           xFract="0.20547773"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.53448"
                           zFract="0.44332261"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.30407"
                           xFract="0.45550867"
                           y3="4.51163"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <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 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.72091"
                           xFract="0.32714531"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="9.81878"
                           zFract="0.44544352"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71264"
                           xFract="0.07719112"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="9.99874"
                           zFract="0.44645904"/>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 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 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 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="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 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 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
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                           xFract="0.64450522"
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
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                     <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 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"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 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 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
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                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <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 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a71" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
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                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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"
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="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 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</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"
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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="1.05577"
                           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"/>
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                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</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>
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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="1.05577"
                           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"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
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               <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>
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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="1.05577"
                           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"/>
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                           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"/>
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                           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"/>
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                           id="a32"
                           x3="8.68926"
                           xFract="0.39648789"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.27211"
                           zFract="0.35161662"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.89454308"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
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               <molecule id="calculation.position.30">
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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"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"/>
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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="3.64779"
                           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"/>
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                           id="a27"
                           x3="6.21834"
                           xFract="0.31898488"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="5.83619"
                           zFract="0.24874641"/>
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                           id="a28"
                           x3="7.51488"
                           xFract="0.3189767"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.02443"
                           zFract="0.25011111"/>
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                           x3="4.80833"
                           xFract="0.14612079"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="7.8198"
                           zFract="0.34524168"/>
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                           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"/>
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                           x3="8.68926"
                           xFract="0.39648789"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.27211"
                           zFract="0.35161662"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
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                           z3="3.80624"
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                           zFract="0.24875964"/>
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                           z3="5.83619"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
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               <molecule id="calculation.position.32">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <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"/>
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                           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"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.64779"
                           xFract="0.07046499"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.67918"
                           zFract="0.24875964"/>
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                           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"/>
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                           id="a28"
                           x3="7.51488"
                           xFract="0.3189767"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.02443"
                           zFract="0.25011111"/>
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                           id="a29"
                           x3="4.80833"
                           xFract="0.14612079"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="7.8198"
                           zFract="0.34524168"/>
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                           x3="6.08512"
                           xFract="0.14450502"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.11647"
                           zFract="0.35178487"/>
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                           x3="7.39534"
                           xFract="0.39440924"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="7.9666"
                           zFract="0.34464475"/>
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                           x3="8.68926"
                           xFract="0.39648789"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.27211"
                           zFract="0.35161662"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           zFract="0.05000413"/>
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           yFract="0.0662591"
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                           xFract="0.0689111"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.54944"
                           zFract="0.25010488"/>
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                           xFract="0.32047918"
                           y3="0.59579"
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                           z3="5.51988"
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                           yFract="0.14334734"
                           z3="7.49126"
                           zFract="0.34462197"/>
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                           zFract="0.3516066"/>
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                           z3="1.59037"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
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                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.07046499"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.67918"
                           zFract="0.24875964"/>
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                           xFract="0.06804246"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="5.87694"
                           zFract="0.25059426"/>
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                           xFract="0.31898488"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="5.83619"
                           zFract="0.24874641"/>
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                           xFract="0.3189767"
                           y3="7.33725"
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                           z3="6.02443"
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                           xFract="0.14612079"
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                           z3="7.8198"
                           zFract="0.34524168"/>
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                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.11647"
                           zFract="0.35178487"/>
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                           xFract="0.39440924"
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                           z3="7.9666"
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                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.27211"
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                           xFract="0.91843449"
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                           zFract="0.05000394"/>
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                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                           z3="4.1228"
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                           zFract="0.24871789"/>
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                           y3="0.59579"
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                           zFract="0.24871069"/>
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                           zFract="0.34462177"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
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               <molecule id="calculation.position.34">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.05577"
                           xFract="0.06905004"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.36075"
                           zFract="0.24871808"/>
                     <atom elementType="Cu"
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                           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"/>
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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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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.64779"
                           xFract="0.07046499"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.67918"
                           zFract="0.24875964"/>
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                           id="a26"
                           x3="4.92816"
                           xFract="0.06804246"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="5.87694"
                           zFract="0.25059426"/>
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                           x3="6.21834"
                           xFract="0.31898488"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="5.83619"
                           zFract="0.24874641"/>
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                           x3="7.51488"
                           xFract="0.3189767"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.02443"
                           zFract="0.25011111"/>
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                           x3="4.80833"
                           xFract="0.14612079"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="7.8198"
                           zFract="0.34524168"/>
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                           x3="6.08512"
                           xFract="0.14450502"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.11647"
                           zFract="0.35178487"/>
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                           x3="7.39534"
                           xFract="0.39440924"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="7.9666"
                           zFract="0.34464475"/>
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                           x3="8.68926"
                           xFract="0.39648789"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.27211"
                           zFract="0.35161662"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
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                           id="a65"
                           x3="4.72091"
                           xFract="0.32714531"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="9.81878"
                           zFract="0.44544352"/>
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                           id="a66"
                           x3="4.71264"
                           xFract="0.07719112"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="9.97874"
                           zFract="0.44551605"/>
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                           x3="9.89343"
                           xFract="0.82714454"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="10.13533"
                           zFract="0.44544335"/>
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                           x3="2.14131"
                           xFract="0.20547773"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.53448"
                           zFract="0.44332261"/>
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                           x3="7.30407"
                           xFract="0.45550867"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.00914"
                           zFract="0.44331595"/>
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                           xFract="0.57830194"
                           y3="6.79337"
                           yFract="0.7573231"
                           z3="10.2953"
                           zFract="0.44554972"/>
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                           x3="7.31384"
                           xFract="0.70547792"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.85103"
                           zFract="0.44332241"/>
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                           x3="12.4766"
                           xFract="0.95550887"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.3257"
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4706.175999999998</scalar>
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               <molecule id="calculation.position.36">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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="1.05577"
                           xFract="0.06905004"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.36075"
                           zFract="0.24871808"/>
                     <atom elementType="Cu"
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                           x3="2.35148"
                           xFract="0.0689111"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.54944"
                           zFract="0.25010488"/>
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                           x3="3.65764"
                           xFract="0.32047918"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.51988"
                           zFract="0.24871088"/>
                     <atom elementType="Cu"
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                           x3="4.93767"
                           xFract="0.31801212"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="5.71759"
                           zFract="0.25054378"/>
                     <atom elementType="Cu"
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                           x3="2.23196"
                           xFract="0.14434613"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.49126"
                           zFract="0.34462197"/>
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                           x3="3.52785"
                           xFract="0.14666407"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="7.79713"
                           zFract="0.3516066"/>
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                           x3="4.81757"
                           xFract="0.39611877"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.65962"
                           zFract="0.34515448"/>
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                           x3="6.0951"
                           xFract="0.39454288"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="7.95749"
                           zFract="0.35175116"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.07046499"
                           y3="5.08088"
                           yFract="0.56641517"
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                           zFract="0.24875964"/>
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                           y3="7.35328"
                           yFract="0.81974172"
                           z3="5.87694"
                           zFract="0.25059426"/>
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                           xFract="0.31898488"
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                           yFract="0.56633713"
                           z3="5.83619"
                           zFract="0.24874641"/>
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                           xFract="0.3189767"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.02443"
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                           xFract="0.14612079"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="7.8198"
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                           xFract="0.14450502"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.11647"
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                           xFract="0.39440924"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="7.9666"
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                           xFract="0.39648789"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.27211"
                           zFract="0.35161662"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
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                           yFract="0.41843362"
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                           xFract="0.74343314"
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                           yFract="0.24343384"
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.72091"
                           xFract="0.32714531"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="9.81878"
                           zFract="0.44544352"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71264"
                           xFract="0.07719112"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="9.97874"
                           zFract="0.44551605"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.89343"
                           xFract="0.82714454"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="10.13533"
                           zFract="0.44544335"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.14131"
                           xFract="0.20547773"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.53448"
                           zFract="0.44332261"/>
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                           id="a69"
                           x3="7.30407"
                           xFract="0.45550867"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.00914"
                           zFract="0.44331595"/>
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                           id="a70"
                           x3="9.88517"
                           xFract="0.57719131"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="10.2753"
                           zFract="0.44457333"/>
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                           id="a71"
                           x3="7.31384"
                           xFract="0.70547792"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.85103"
                           zFract="0.44332241"/>
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                           id="a72"
                           x3="12.4766"
                           xFract="0.95550887"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.3257"
                           zFract="0.44331623"/>
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                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
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                     <scalar units="unit:dalton">4706.175999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           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="1.05577"
                           xFract="0.06905004"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.36075"
                           zFract="0.24871808"/>
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                           x3="2.35148"
                           xFract="0.0689111"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.54944"
                           zFract="0.25010488"/>
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                           x3="3.65764"
                           xFract="0.32047918"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.51988"
                           zFract="0.24871088"/>
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                           x3="4.93767"
                           xFract="0.31801212"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="5.71759"
                           zFract="0.25054378"/>
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                           xFract="0.14434613"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.49126"
                           zFract="0.34462197"/>
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                           xFract="0.14666407"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="7.79713"
                           zFract="0.3516066"/>
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                           x3="4.81757"
                           xFract="0.39611877"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.65962"
                           zFract="0.34515448"/>
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                           xFract="0.39454288"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="7.95749"
                           zFract="0.35175116"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.67918"
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                           y3="7.35328"
                           yFract="0.81974172"
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                           yFract="0.56633713"
                           z3="5.83619"
                           zFract="0.24874641"/>
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                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.02443"
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                           y3="5.73866"
                           yFract="0.63974431"
                           z3="7.8198"
                           zFract="0.34524168"/>
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                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.11647"
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                           z3="7.9666"
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                           yFract="0.89024485"
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                           yFract="0.16843362"
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.72091"
                           xFract="0.32714531"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="9.81878"
                           zFract="0.44544352"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71264"
                           xFract="0.07719112"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="9.97874"
                           zFract="0.44551605"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.89343"
                           xFract="0.82714454"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="10.13533"
                           zFract="0.44544335"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.14131"
                           xFract="0.20547773"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.53448"
                           zFract="0.44332261"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.30407"
                           xFract="0.45550867"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.00914"
                           zFract="0.44331595"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="9.88517"
                           xFract="0.57719131"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="10.2953"
                           zFract="0.44551632"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="7.29384"
                           xFract="0.70354463"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.85103"
                           zFract="0.44338012"/>
                     <atom elementType="Br"
                           id="a72"
                           x3="12.4766"
                           xFract="0.95550887"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.3257"
                           zFract="0.44331623"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                  <formula concise="Br8Cu64">
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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="0.41843362"
                           z3="1.59037"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.59436"
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                           z3="5.36075"
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                           y3="2.85234"
                           yFract="0.31797811"
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                           y3="0.59579"
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                           z3="5.51988"
                           zFract="0.24871088"/>
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                           y3="2.8684"
                           yFract="0.31976848"
                           z3="5.71759"
                           zFract="0.25054378"/>
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                           yFract="0.14334734"
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                           y3="3.49991"
                           yFract="0.39016905"
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                           z3="7.65962"
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                           yFract="0.39073759"
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                           yFract="0.66843362"
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                           xFract="0.16843391"
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                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
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                           z3="1.74864"
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                           y3="8.23857"
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                           yFract="0.74343384"
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                           yFract="0.56633713"
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                           yFract="0.8179547"
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.72091"
                           xFract="0.32714531"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="9.81878"
                           zFract="0.44544352"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71264"
                           xFract="0.07719112"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="9.97874"
                           zFract="0.44551605"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.89343"
                           xFract="0.82714454"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="10.13533"
                           zFract="0.44544335"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.14131"
                           xFract="0.20547773"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.53448"
                           zFract="0.44332261"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.30407"
                           xFract="0.45550867"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.00914"
                           zFract="0.44331595"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="9.88517"
                           xFract="0.57719131"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="10.2953"
                           zFract="0.44551632"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="7.31384"
                           xFract="0.70658854"
                           y3="0.00721"
                           yFract="0.00080377"
                           z3="9.85103"
                           zFract="0.44335581"/>
                     <atom elementType="Br"
                           id="a72"
                           x3="12.4766"
                           xFract="0.95550887"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.3257"
                           zFract="0.44331623"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
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                  <formula concise="Br8Cu64">
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                     <scalar units="unit:dalton">4706.175999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.16843362"
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                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           z3="5.36075"
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                           yFract="0.31797811"
                           z3="5.54944"
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                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.51988"
                           zFract="0.24871088"/>
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                           y3="2.8684"
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                           z3="5.71759"
                           zFract="0.25054378"/>
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                           yFract="0.14334734"
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                           y3="3.49991"
                           yFract="0.39016905"
                           z3="7.79713"
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                           y3="1.2528"
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                           z3="7.65962"
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                           yFract="0.39073759"
                           z3="7.95749"
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                           y3="5.99601"
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                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.56633713"
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.72091"
                           xFract="0.32714531"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="9.81878"
                           zFract="0.44544352"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71264"
                           xFract="0.07719112"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="9.97874"
                           zFract="0.44551605"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.89343"
                           xFract="0.82714454"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="10.13533"
                           zFract="0.44544335"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.14131"
                           xFract="0.20547773"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.53448"
                           zFract="0.44332261"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.30407"
                           xFract="0.45550867"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.00914"
                           zFract="0.44331595"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="9.88517"
                           xFract="0.57719131"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="10.2953"
                           zFract="0.44551632"/>
                     <atom elementType="Br"
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                           x3="7.31384"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</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="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.72091"
                           xFract="0.32714531"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="9.81878"
                           zFract="0.44544352"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71264"
                           xFract="0.07719112"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="9.97874"
                           zFract="0.44551605"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.89343"
                           xFract="0.82714454"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="10.13533"
                           zFract="0.44544335"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.14131"
                           xFract="0.20547773"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.53448"
                           zFract="0.44332261"/>
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                  <formula concise="Br8Cu64">
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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="0.66843362"
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                     <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 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</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="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.72091"
                           xFract="0.32714531"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="9.81878"
                           zFract="0.44544352"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71264"
                           xFract="0.07719112"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="9.97874"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 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 a48" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</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="1.05577"
                           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"
                           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="6.2283"
                           xFract="0.56905023"
                           y3="0.59436"
                           yFract="0.0662591"
                           z3="5.6773"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5240"
                           xFract="0.56891033"
                           y3="2.85234"
                           yFract="0.31797811"
                           z3="5.8660"
                           zFract="0.25010518"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83017"
                           xFract="0.82047937"
                           y3="0.59579"
                           yFract="0.06641851"
                           z3="5.83643"
                           zFract="0.24871069"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11019"
                           xFract="0.81801134"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="6.03414"
                           zFract="0.25054361"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40449"
                           xFract="0.64434633"
                           y3="1.28586"
                           yFract="0.14334734"
                           z3="7.80781"
                           zFract="0.34462177"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70038"
                           xFract="0.64666426"
                           y3="3.49991"
                           yFract="0.39016905"
                           z3="8.11369"
                           zFract="0.35160687"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9901"
                           xFract="0.89611897"
                           y3="1.2528"
                           yFract="0.13966182"
                           z3="7.97617"
                           zFract="0.34515428"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26763"
                           xFract="0.89454308"
                           y3="3.50501"
                           yFract="0.39073759"
                           z3="8.27405"
                           zFract="0.35175143"/>
                     <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="8.82032"
                           xFract="0.57046518"
                           y3="5.08088"
                           yFract="0.56641517"
                           z3="5.99574"
                           zFract="0.24875992"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10069"
                           xFract="0.56804265"
                           y3="7.35328"
                           yFract="0.81974172"
                           z3="6.1935"
                           zFract="0.25059454"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39087"
                           xFract="0.81898507"
                           y3="5.08018"
                           yFract="0.56633713"
                           z3="6.15274"
                           zFract="0.24874622"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68741"
                           xFract="0.81897689"
                           y3="7.33725"
                           yFract="0.8179547"
                           z3="6.34098"
                           zFract="0.25011092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98086"
                           xFract="0.64612098"
                           y3="5.73866"
                           yFract="0.63974431"
                           z3="8.13635"
                           zFract="0.34524148"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25765"
                           xFract="0.64450522"
                           y3="7.9903"
                           yFract="0.89075655"
                           z3="8.43302"
                           zFract="0.35178467"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56787"
                           xFract="0.89440944"
                           y3="5.77078"
                           yFract="0.64332504"
                           z3="8.28315"
                           zFract="0.34464455"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89648808"
                           y3="7.98571"
                           yFract="0.89024485"
                           z3="8.58867"
                           zFract="0.3516169"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="4.72091"
                           xFract="0.32714531"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="9.81878"
                           zFract="0.44544352"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="4.71264"
                           xFract="0.07719112"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="9.97874"
                           zFract="0.44551605"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="9.89343"
                           xFract="0.82714454"
                           y3="2.32661"
                           yFract="0.25936987"
                           z3="10.13533"
                           zFract="0.44544335"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="2.14131"
                           xFract="0.20547773"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.53448"
                           zFract="0.44332261"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="7.30407"
                           xFract="0.45550867"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.00914"
                           zFract="0.44331595"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="9.88517"
                           xFract="0.57719131"
                           y3="6.81337"
                           yFract="0.7595527"
                           z3="10.2953"
                           zFract="0.44551632"/>
                     <atom elementType="Br"
                           id="a71"
                           x3="7.31384"
                           xFract="0.70547792"
                           y3="0.02721"
                           yFract="0.00303336"
                           z3="9.85103"
                           zFract="0.44332241"/>
                     <atom elementType="Br"
                           id="a72"
                           x3="12.4766"
                           xFract="0.95550887"
                           y3="4.51163"
                           yFract="0.50295533"
                           z3="10.3057"
                           zFract="0.44237324"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a41" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a37" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a42" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a34" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a25" order="S"/>
                     <bond atomRefs2="a11 a41" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a42" order="S"/>
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                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a68" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a65" order="S"/>
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                     <bond atomRefs2="a14 a29" order="S"/>
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                     <bond atomRefs2="a19 a49" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
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                     <bond atomRefs2="a23 a58" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a39" order="S"/>
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                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a72" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a67" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a72" order="S"/>
                  </bondArray>
                  <formula concise="Br8Cu64">
                     <atomArray count="8 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4706.175999999998</scalar>
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               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                     <array dataType="xsd:string" dictRef="v:freqtype" size="24">f f f f f f f f f f f f f f f f f f f f f f f f</array>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-94.03233879</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-93.96452406</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-94.00973388</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1006</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1962213E-03</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>
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                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
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                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
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                        id="a3"
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                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
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                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
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                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
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                        x3="5.06107"
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                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
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                        z3="3.64797"
                        zFract="0.15000422"/>
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                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
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                        x3="1.05577"
                        xFract="0.06905004"
                        y3="0.59436"
                        yFract="0.0662591"
                        z3="5.36075"
                        zFract="0.24871808"/>
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                        x3="2.35148"
                        xFract="0.0689111"
                        y3="2.85234"
                        yFract="0.31797811"
                        z3="5.54944"
                        zFract="0.25010488"/>
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                        x3="3.65764"
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                        yFract="0.06641851"
                        z3="5.51988"
                        zFract="0.24871088"/>
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                        id="a12"
                        x3="4.93767"
                        xFract="0.31801212"
                        y3="2.8684"
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                        z3="5.71759"
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                        id="a13"
                        x3="2.23196"
                        xFract="0.14434613"
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                        yFract="0.14334734"
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                        y3="1.2528"
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                        z3="7.65962"
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                        z3="7.95749"
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                        yFract="0.66843362"
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                        zFract="0.05000415"/>
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                        id="a23"
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                        id="a24"
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                        z3="5.87694"
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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
   </module>
</module>
