<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-06T09:36:06.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05811616"
                        xFract="0.06858654"
                        y3="0.60679072"
                        yFract="0.06764487"
                        z3="5.38781445"
                        zFract="0.24996663"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.374703"
                        xFract="0.07066813"
                        y3="2.86112443"
                        yFract="0.3189574"
                        z3="5.52854023"
                        zFract="0.24903778"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64251751"
                        xFract="0.31765434"
                        y3="0.62033533"
                        yFract="0.06915482"
                        z3="5.51365906"
                        zFract="0.24842021"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95330008"
                        xFract="0.3205003"
                        y3="2.85080067"
                        yFract="0.31780651"
                        z3="5.6933262"
                        zFract="0.24938404"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20135274"
                        xFract="0.13900227"
                        y3="1.32881296"
                        yFract="0.14813572"
                        z3="7.55747634"
                        zFract="0.34776062"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51923906"
                        xFract="0.14263492"
                        y3="3.55747734"
                        yFract="0.39658664"
                        z3="7.7061133"
                        zFract="0.3472439"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81810789"
                        xFract="0.39351712"
                        y3="1.30058667"
                        yFract="0.14498906"
                        z3="7.72728264"
                        zFract="0.34826338"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09232407"
                        xFract="0.3930219"
                        y3="3.5275676"
                        yFract="0.39325231"
                        z3="7.97072674"
                        zFract="0.3523456"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.63272785"
                        xFract="0.06666654"
                        y3="5.12306311"
                        yFract="0.57111773"
                        z3="5.6976847"
                        zFract="0.24960514"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.90827055"
                        xFract="0.06726862"
                        y3="7.33259307"
                        yFract="0.81743555"
                        z3="5.84641499"
                        zFract="0.24924696"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22465674"
                        xFract="0.31852532"
                        y3="5.09945137"
                        yFract="0.5684855"
                        z3="5.80288959"
                        zFract="0.2471259"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.52542042"
                        xFract="0.32028558"
                        y3="7.33202776"
                        yFract="0.81737253"
                        z3="6.00727584"
                        zFract="0.24928061"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79125746"
                        xFract="0.14232561"
                        y3="5.77728469"
                        yFract="0.64405018"
                        z3="7.97486935"
                        zFract="0.35253789"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08876296"
                        xFract="0.14440011"
                        y3="7.99853068"
                        yFract="0.8916741"
                        z3="8.00922984"
                        zFract="0.34670428"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.3820182"
                        xFract="0.39282289"
                        y3="5.77615731"
                        yFract="0.6439245"
                        z3="8.13451926"
                        zFract="0.35259153"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.65897802"
                        xFract="0.39140348"
                        y3="8.02455693"
                        yFract="0.8945755"
                        z3="8.18376568"
                        zFract="0.34747372"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.22887251"
                        xFract="0.5684761"
                        y3="0.60569554"
                        yFract="0.06752278"
                        z3="5.73283463"
                        zFract="0.25131574"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.50090434"
                        xFract="0.56676847"
                        y3="2.85070711"
                        yFract="0.31779608"
                        z3="5.84891962"
                        zFract="0.24936922"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82115812"
                        xFract="0.81819121"
                        y3="0.6213078"
                        yFract="0.06926323"
                        z3="5.8304322"
                        zFract="0.24841128"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08209617"
                        xFract="0.81576123"
                        y3="2.86001615"
                        yFract="0.31883385"
                        z3="5.99941928"
                        zFract="0.24900161"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.38577051"
                        xFract="0.64174881"
                        y3="1.30005033"
                        yFract="0.14492927"
                        z3="7.88524595"
                        zFract="0.34830316"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.6787817"
                        xFract="0.64147308"
                        y3="3.55579569"
                        yFract="0.39639917"
                        z3="8.02101643"
                        zFract="0.34720634"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="10.00516818"
                        xFract="0.89329583"
                        y3="1.3298684"
                        yFract="0.14825338"
                        z3="8.03357349"
                        zFract="0.34768864"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27453477"
                        xFract="0.8933619"
                        y3="3.53829987"
                        yFract="0.39444874"
                        z3="8.11569608"
                        zFract="0.34420959"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.8114601"
                        xFract="0.56724412"
                        y3="5.12346201"
                        yFract="0.5711622"
                        z3="6.01525014"
                        zFract="0.24963426"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.0928234"
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                        y3="7.35277503"
                        yFract="0.81968543"
                        z3="6.17772891"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39654882"
                        xFract="0.81770143"
                        y3="5.11318095"
                        yFract="0.57001607"
                        z3="6.13807143"
                        zFract="0.2479831"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68489317"
                        xFract="0.8178666"
                        y3="7.35286294"
                        yFract="0.81969523"
                        z3="6.33662414"
                        zFract="0.24988673"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.95383511"
                        xFract="0.64225876"
                        y3="5.76116768"
                        yFract="0.64225346"
                        z3="8.19518902"
                        zFract="0.34805611"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.25872441"
                        xFract="0.64273681"
                        y3="8.02401558"
                        yFract="0.89451515"
                        z3="8.36531413"
                        zFract="0.34853296"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.57797363"
                        xFract="0.89595915"
                        y3="5.76046055"
                        yFract="0.64217463"
                        z3="8.35571644"
                        zFract="0.34805411"/>
                  <atom elementType="Cu"
                        id="a64"
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                        yFract="0.89464354"
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                        y3="6.36610183"
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                        y3="6.57691072"
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                  <bond atomRefs2="a6 a21" order="S"/>
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                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
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                           xFract="0.91843372"
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                  <formula concise="H3Br3Cu64">
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
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                           zFract="0.15000385"/>
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                  <formula concise="H3Br3Cu64">
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81146"
                           xFract="0.56724422"
                           y3="5.12346"
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                  <formula concise="H3Br3Cu64">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81146"
                           xFract="0.56724422"
                           y3="5.12346"
                           yFract="0.57116198"
                           z3="6.01525"
                           zFract="0.24963426"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09282"
                           xFract="0.56730967"
                           y3="7.35278"
                           yFract="0.81968598"
                           z3="6.17773"
                           zFract="0.24987453"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39655"
                           xFract="0.8177016"
                           y3="5.11318"
                           yFract="0.57001596"
                           z3="6.13807"
                           zFract="0.24798303"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68489"
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                  <formula concise="H3Br3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.06915534"
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                           yFract="0.14498943"
                           z3="7.72728"
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                           yFract="0.39325258"
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                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81146"
                           xFract="0.56724422"
                           y3="5.12346"
                           yFract="0.57116198"
                           z3="6.01525"
                           zFract="0.24963426"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09282"
                           xFract="0.56730967"
                           y3="7.35278"
                           yFract="0.81968598"
                           z3="6.17773"
                           zFract="0.24987453"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39655"
                           xFract="0.8177016"
                           y3="5.11318"
                           yFract="0.57001596"
                           z3="6.13807"
                           zFract="0.24798303"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68489"
                           xFract="0.81786646"
                           y3="7.35286"
                           yFract="0.8196949"
                           z3="6.33662"
                           zFract="0.24988655"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95384"
                           xFract="0.6422591"
                           y3="5.76117"
                           yFract="0.64225372"
                           z3="8.19519"
                           zFract="0.34805614"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25872"
                           xFract="0.64273614"
                           y3="8.02402"
                           yFract="0.89451564"
                           z3="8.36531"
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                  <formula concise="H3Br3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.06915534"
                           z3="5.51366"
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                           yFract="0.31780644"
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                           yFract="0.39658694"
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                           yFract="0.14498943"
                           z3="7.72728"
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                           yFract="0.39325258"
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                           y3="8.23857"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81146"
                           xFract="0.56724422"
                           y3="5.12346"
                           yFract="0.57116198"
                           z3="6.01525"
                           zFract="0.24963426"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09282"
                           xFract="0.56730967"
                           y3="7.35278"
                           yFract="0.81968598"
                           z3="6.17773"
                           zFract="0.24987453"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39655"
                           xFract="0.8177016"
                           y3="5.11318"
                           yFract="0.57001596"
                           z3="6.13807"
                           zFract="0.24798303"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68489"
                           xFract="0.81786646"
                           y3="7.35286"
                           yFract="0.8196949"
                           z3="6.33662"
                           zFract="0.24988655"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95384"
                           xFract="0.6422591"
                           y3="5.76117"
                           yFract="0.64225372"
                           z3="8.19519"
                           zFract="0.34805614"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25872"
                           xFract="0.64273614"
                           y3="8.02402"
                           yFract="0.89451564"
                           z3="8.36531"
                           zFract="0.34853277"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57797"
                           xFract="0.89595883"
                           y3="5.76046"
                           yFract="0.64217457"
                           z3="8.35572"
                           zFract="0.34805429"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89429682"
                           y3="8.02517"
                           yFract="0.89464384"
                           z3="8.50177"
                           zFract="0.34745369"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.33579"
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                  <formula concise="H3Br3Cu64">
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81146"
                           xFract="0.56724422"
                           y3="5.12346"
                           yFract="0.57116198"
                           z3="6.01525"
                           zFract="0.24963426"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09282"
                           xFract="0.56730967"
                           y3="7.35278"
                           yFract="0.81968598"
                           z3="6.17773"
                           zFract="0.24987453"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39655"
                           xFract="0.8177016"
                           y3="5.11318"
                           yFract="0.57001596"
                           z3="6.13807"
                           zFract="0.24798303"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68489"
                           xFract="0.81786646"
                           y3="7.35286"
                           yFract="0.8196949"
                           z3="6.33662"
                           zFract="0.24988655"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95384"
                           xFract="0.6422591"
                           y3="5.76117"
                           yFract="0.64225372"
                           z3="8.19519"
                           zFract="0.34805614"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25872"
                           xFract="0.64273614"
                           y3="8.02402"
                           yFract="0.89451564"
                           z3="8.36531"
                           zFract="0.34853277"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57797"
                           xFract="0.89595883"
                           y3="5.76046"
                           yFract="0.64217457"
                           z3="8.35572"
                           zFract="0.34805429"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89429682"
                           y3="8.02517"
                           yFract="0.89464384"
                           z3="8.50177"
                           zFract="0.34745369"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.33579"
                           xFract="0.29257573"
                           y3="0.53802"
                           yFract="0.05997833"
                           z3="9.67189"
                           zFract="0.44550164"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.63067"
                           xFract="0.80488928"
                           y3="0.52926"
                           yFract="0.05900177"
                           z3="9.99556"
                           zFract="0.44549874"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.15949"
                           xFract="0.72521026"
                           y3="6.3661"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81146"
                           xFract="0.56724422"
                           y3="5.12346"
                           yFract="0.57116198"
                           z3="6.01525"
                           zFract="0.24963426"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09282"
                           xFract="0.56730967"
                           y3="7.35278"
                           yFract="0.81968598"
                           z3="6.17773"
                           zFract="0.24987453"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39655"
                           xFract="0.8177016"
                           y3="5.11318"
                           yFract="0.57001596"
                           z3="6.13807"
                           zFract="0.24798303"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68489"
                           xFract="0.81786646"
                           y3="7.35286"
                           yFract="0.8196949"
                           z3="6.33662"
                           zFract="0.24988655"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95384"
                           xFract="0.6422591"
                           y3="5.76117"
                           yFract="0.64225372"
                           z3="8.19519"
                           zFract="0.34805614"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25872"
                           xFract="0.64273614"
                           y3="8.02402"
                           yFract="0.89451564"
                           z3="8.36531"
                           zFract="0.34853277"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57797"
                           xFract="0.89595883"
                           y3="5.76046"
                           yFract="0.64217457"
                           z3="8.35572"
                           zFract="0.34805429"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89429682"
                           y3="8.02517"
                           yFract="0.89464384"
                           z3="8.50177"
                           zFract="0.34745369"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.33579"
                           xFract="0.29257573"
                           y3="0.53802"
                           yFract="0.05997833"
                           z3="9.67189"
                           zFract="0.44550164"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.63067"
                           xFract="0.80488928"
                           y3="0.52926"
                           yFract="0.05900177"
                           z3="9.99556"
                           zFract="0.44549874"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.13949"
                           xFract="0.72216635"
                           y3="6.3861"
                           yFract="0.71192075"
                           z3="10.35655"
                           zFract="0.44549847"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.03349"
                           xFract="0.21800135"
                           y3="6.57691"
                           yFract="0.7331922"
                           z3="8.94021"
                           zFract="0.39313337"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.40229"
                           xFract="0.48201335"
                           y3="4.20531"
                           yFract="0.46880685"
                           z3="8.93881"
                           zFract="0.3930785"/>
                     <atom elementType="H"
                           id="a70"
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                  <formula concise="H3Br3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="7.72728"
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81146"
                           xFract="0.56724422"
                           y3="5.12346"
                           yFract="0.57116198"
                           z3="6.01525"
                           zFract="0.24963426"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09282"
                           xFract="0.56730967"
                           y3="7.35278"
                           yFract="0.81968598"
                           z3="6.17773"
                           zFract="0.24987453"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39655"
                           xFract="0.8177016"
                           y3="5.11318"
                           yFract="0.57001596"
                           z3="6.13807"
                           zFract="0.24798303"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68489"
                           xFract="0.81786646"
                           y3="7.35286"
                           yFract="0.8196949"
                           z3="6.33662"
                           zFract="0.24988655"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95384"
                           xFract="0.6422591"
                           y3="5.76117"
                           yFract="0.64225372"
                           z3="8.19519"
                           zFract="0.34805614"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25872"
                           xFract="0.64273614"
                           y3="8.02402"
                           yFract="0.89451564"
                           z3="8.36531"
                           zFract="0.34853277"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57797"
                           xFract="0.89595883"
                           y3="5.76046"
                           yFract="0.64217457"
                           z3="8.35572"
                           zFract="0.34805429"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89429682"
                           y3="8.02517"
                           yFract="0.89464384"
                           z3="8.50177"
                           zFract="0.34745369"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.33579"
                           xFract="0.29257573"
                           y3="0.53802"
                           yFract="0.05997833"
                           z3="9.67189"
                           zFract="0.44550164"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.63067"
                           xFract="0.80488928"
                           y3="0.52926"
                           yFract="0.05900177"
                           z3="9.99556"
                           zFract="0.44549874"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.13949"
                           xFract="0.72327697"
                           y3="6.3661"
                           yFract="0.70969116"
                           z3="10.37655"
                           zFract="0.44647486"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.03349"
                           xFract="0.21800135"
                           y3="6.57691"
                           yFract="0.7331922"
                           z3="8.94021"
                           zFract="0.39313337"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.40229"
                           xFract="0.48201335"
                           y3="4.20531"
                           yFract="0.46880685"
                           z3="8.93881"
                           zFract="0.3930785"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.67483"
                           xFract="0.21826309"
                           y3="4.20714"
                           yFract="0.46901086"
                           z3="8.77223"
                           zFract="0.39309139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
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                  <formula concise="H3Br3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.20">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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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"
                           zFract="0.15000389"/>
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                           y3="0.60679"
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                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
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                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
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                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
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                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
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                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
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                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
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                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.81743521"
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                           yFract="0.56848535"
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                           zFract="0.24712591"/>
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                           yFract="0.81737278"
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                           yFract="0.64404966"
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                           z3="8.00923"
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                           yFract="0.6439248"
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81146"
                           xFract="0.56724422"
                           y3="5.12346"
                           yFract="0.57116198"
                           z3="6.01525"
                           zFract="0.24963426"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09282"
                           xFract="0.56730967"
                           y3="7.35278"
                           yFract="0.81968598"
                           z3="6.17773"
                           zFract="0.24987453"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39655"
                           xFract="0.8177016"
                           y3="5.11318"
                           yFract="0.57001596"
                           z3="6.13807"
                           zFract="0.24798303"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68489"
                           xFract="0.81786646"
                           y3="7.35286"
                           yFract="0.8196949"
                           z3="6.33662"
                           zFract="0.24988655"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95384"
                           xFract="0.6422591"
                           y3="5.76117"
                           yFract="0.64225372"
                           z3="8.19519"
                           zFract="0.34805614"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25872"
                           xFract="0.64273614"
                           y3="8.02402"
                           yFract="0.89451564"
                           z3="8.36531"
                           zFract="0.34853277"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57797"
                           xFract="0.89595883"
                           y3="5.76046"
                           yFract="0.64217457"
                           z3="8.35572"
                           zFract="0.34805429"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89429682"
                           y3="8.02517"
                           yFract="0.89464384"
                           z3="8.50177"
                           zFract="0.34745369"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.33579"
                           xFract="0.29257573"
                           y3="0.53802"
                           yFract="0.05997833"
                           z3="9.67189"
                           zFract="0.44550164"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.63067"
                           xFract="0.80488928"
                           y3="0.52926"
                           yFract="0.05900177"
                           z3="9.99556"
                           zFract="0.44549874"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.13949"
                           xFract="0.72327697"
                           y3="6.3661"
                           yFract="0.70969116"
                           z3="10.35655"
                           zFract="0.44553187"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.05349"
                           xFract="0.21993464"
                           y3="6.57691"
                           yFract="0.7331922"
                           z3="8.94021"
                           zFract="0.39307566"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.40229"
                           xFract="0.48201335"
                           y3="4.20531"
                           yFract="0.46880685"
                           z3="8.93881"
                           zFract="0.3930785"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.67483"
                           xFract="0.21826309"
                           y3="4.20714"
                           yFract="0.46901086"
                           z3="8.77223"
                           zFract="0.39309139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
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                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
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                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
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                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
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                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
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                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
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                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
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                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.12306"
                           yFract="0.57111738"
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                           yFract="0.81743521"
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                           zFract="0.24924673"/>
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                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
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                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
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                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
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                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
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                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
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                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
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                           y3="1.51089"
                           yFract="0.16843362"
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81146"
                           xFract="0.56724422"
                           y3="5.12346"
                           yFract="0.57116198"
                           z3="6.01525"
                           zFract="0.24963426"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09282"
                           xFract="0.56730967"
                           y3="7.35278"
                           yFract="0.81968598"
                           z3="6.17773"
                           zFract="0.24987453"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39655"
                           xFract="0.8177016"
                           y3="5.11318"
                           yFract="0.57001596"
                           z3="6.13807"
                           zFract="0.24798303"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68489"
                           xFract="0.81786646"
                           y3="7.35286"
                           yFract="0.8196949"
                           z3="6.33662"
                           zFract="0.24988655"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95384"
                           xFract="0.6422591"
                           y3="5.76117"
                           yFract="0.64225372"
                           z3="8.19519"
                           zFract="0.34805614"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25872"
                           xFract="0.64273614"
                           y3="8.02402"
                           yFract="0.89451564"
                           z3="8.36531"
                           zFract="0.34853277"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57797"
                           xFract="0.89595883"
                           y3="5.76046"
                           yFract="0.64217457"
                           z3="8.35572"
                           zFract="0.34805429"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89429682"
                           y3="8.02517"
                           yFract="0.89464384"
                           z3="8.50177"
                           zFract="0.34745369"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.33579"
                           xFract="0.29257573"
                           y3="0.53802"
                           yFract="0.05997833"
                           z3="9.67189"
                           zFract="0.44550164"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.63067"
                           xFract="0.80488928"
                           y3="0.52926"
                           yFract="0.05900177"
                           z3="9.99556"
                           zFract="0.44549874"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.13949"
                           xFract="0.72327697"
                           y3="6.3661"
                           yFract="0.70969116"
                           z3="10.35655"
                           zFract="0.44553187"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.03349"
                           xFract="0.21689073"
                           y3="6.59691"
                           yFract="0.73542179"
                           z3="8.94021"
                           zFract="0.39309996"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.40229"
                           xFract="0.48201335"
                           y3="4.20531"
                           yFract="0.46880685"
                           z3="8.93881"
                           zFract="0.3930785"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.67483"
                           xFract="0.21826309"
                           y3="4.20714"
                           yFract="0.46901086"
                           z3="8.77223"
                           zFract="0.39309139"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.24">
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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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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
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                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
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                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
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                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
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                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
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                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
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                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           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="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
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                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
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                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
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                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
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                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
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                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
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                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
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                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
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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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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81146"
                           xFract="0.56724422"
                           y3="5.12346"
                           yFract="0.57116198"
                           z3="6.01525"
                           zFract="0.24963426"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09282"
                           xFract="0.56730967"
                           y3="7.35278"
                           yFract="0.81968598"
                           z3="6.17773"
                           zFract="0.24987453"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39655"
                           xFract="0.8177016"
                           y3="5.11318"
                           yFract="0.57001596"
                           z3="6.13807"
                           zFract="0.24798303"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68489"
                           xFract="0.81786646"
                           y3="7.35286"
                           yFract="0.8196949"
                           z3="6.33662"
                           zFract="0.24988655"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95384"
                           xFract="0.6422591"
                           y3="5.76117"
                           yFract="0.64225372"
                           z3="8.19519"
                           zFract="0.34805614"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25872"
                           xFract="0.64273614"
                           y3="8.02402"
                           yFract="0.89451564"
                           z3="8.36531"
                           zFract="0.34853277"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57797"
                           xFract="0.89595883"
                           y3="5.76046"
                           yFract="0.64217457"
                           z3="8.35572"
                           zFract="0.34805429"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86179"
                           xFract="0.89429682"
                           y3="8.02517"
                           yFract="0.89464384"
                           z3="8.50177"
                           zFract="0.34745369"/>
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                           id="a65"
                           x3="3.33579"
                           xFract="0.29257573"
                           y3="0.53802"
                           yFract="0.05997833"
                           z3="9.67189"
                           zFract="0.44550164"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.63067"
                           xFract="0.80488928"
                           y3="0.52926"
                           yFract="0.05900177"
                           z3="9.99556"
                           zFract="0.44549874"/>
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                           id="a67"
                           x3="11.13949"
                           xFract="0.72327697"
                           y3="6.3661"
                           yFract="0.70969116"
                           z3="10.35655"
                           zFract="0.44553187"/>
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                           id="a68"
                           x3="6.03349"
                           xFract="0.21800135"
                           y3="6.57691"
                           yFract="0.7331922"
                           z3="8.96021"
                           zFract="0.39407636"/>
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                           x3="7.40229"
                           xFract="0.48201335"
                           y3="4.20531"
                           yFract="0.46880685"
                           z3="8.93881"
                           zFract="0.3930785"/>
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                           x3="4.67483"
                           xFract="0.21826309"
                           y3="4.20714"
                           yFract="0.46901086"
                           z3="8.77223"
                           zFract="0.39309139"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.26">
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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"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
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                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
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                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
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                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
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                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
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                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
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                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
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                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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"
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           id="a56"
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           x3="8.81146"
                           xFract="0.56724422"
                           y3="5.12346"
                           yFract="0.57116198"
                           z3="6.01525"
                           zFract="0.24963426"/>
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                           x3="10.09282"
                           xFract="0.56730967"
                           y3="7.35278"
                           yFract="0.81968598"
                           z3="6.17773"
                           zFract="0.24987453"/>
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                           id="a59"
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                           xFract="0.8177016"
                           y3="5.11318"
                           yFract="0.57001596"
                           z3="6.13807"
                           zFract="0.24798303"/>
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                           xFract="0.81786646"
                           y3="7.35286"
                           yFract="0.8196949"
                           z3="6.33662"
                           zFract="0.24988655"/>
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                           xFract="0.6422591"
                           y3="5.76117"
                           yFract="0.64225372"
                           z3="8.19519"
                           zFract="0.34805614"/>
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                           xFract="0.64273614"
                           y3="8.02402"
                           yFract="0.89451564"
                           z3="8.36531"
                           zFract="0.34853277"/>
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                           xFract="0.89595883"
                           y3="5.76046"
                           yFract="0.64217457"
                           z3="8.35572"
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                           xFract="0.89429682"
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                           y3="6.3661"
                           yFract="0.70969116"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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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="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
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                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
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                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
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                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
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                           yFract="0.24343384"
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                           z3="3.80624"
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                           z3="7.72728"
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                           z3="1.74864"
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                           zFract="0.05000394"/>
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                           zFract="0.1500039"/>
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           z3="5.69768"
                           zFract="0.24960492"/>
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                           y3="7.33259"
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                           zFract="0.24924673"/>
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                           y3="5.09945"
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                           y3="7.33203"
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                           y3="8.02456"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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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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                  <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="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.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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                           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"
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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="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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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="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
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                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
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                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
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                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
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                           id="a33"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
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                           xFract="0.64147268"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.34">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
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                           xFract="0.91843459"
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                     <bond atomRefs2="a46 a69" order="S"/>
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                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Br3Cu64">
                     <atomArray count="3 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <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="1.05812"
                           xFract="0.06858695"
                           y3="0.60679"
                           yFract="0.06764479"
                           z3="5.38781"
                           zFract="0.24996641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3747"
                           xFract="0.07066809"
                           y3="2.86112"
                           yFract="0.31895691"
                           z3="5.52854"
                           zFract="0.24903779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64252"
                           xFract="0.31765432"
                           y3="0.62034"
                           yFract="0.06915534"
                           z3="5.51366"
                           zFract="0.24842024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9533"
                           xFract="0.32050033"
                           y3="2.8508"
                           yFract="0.31780644"
                           z3="5.69333"
                           zFract="0.24938422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20135"
                           xFract="0.13900217"
                           y3="1.32881"
                           yFract="0.14813539"
                           z3="7.55748"
                           zFract="0.34776081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51924"
                           xFract="0.14263486"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.70611"
                           zFract="0.34724374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81811"
                           xFract="0.39351714"
                           y3="1.30059"
                           yFract="0.14498943"
                           z3="7.72728"
                           zFract="0.34826324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09232"
                           xFract="0.39302137"
                           y3="3.52757"
                           yFract="0.39325258"
                           z3="7.97073"
                           zFract="0.35234576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63273"
                           xFract="0.06666692"
                           y3="5.12306"
                           yFract="0.57111738"
                           z3="5.69768"
                           zFract="0.24960492"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90827"
                           xFract="0.06726874"
                           y3="7.33259"
                           yFract="0.81743521"
                           z3="5.84641"
                           zFract="0.24924673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22466"
                           xFract="0.31852571"
                           y3="5.09945"
                           yFract="0.56848535"
                           z3="5.80289"
                           zFract="0.24712591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52542"
                           xFract="0.32028542"
                           y3="7.33203"
                           yFract="0.81737278"
                           z3="6.00728"
                           zFract="0.2492808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79126"
                           xFract="0.14232612"
                           y3="5.77728"
                           yFract="0.64404966"
                           z3="7.97487"
                           zFract="0.35253792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08876"
                           xFract="0.14439986"
                           y3="7.99853"
                           yFract="0.89167402"
                           z3="8.00923"
                           zFract="0.3467043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38202"
                           xFract="0.39282291"
                           y3="5.77616"
                           yFract="0.6439248"
                           z3="8.13452"
                           zFract="0.35259155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65898"
                           xFract="0.3914035"
                           y3="8.02456"
                           yFract="0.89457584"
                           z3="8.18377"
                           zFract="0.34747391"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22887"
                           xFract="0.56847561"
                           y3="0.6057"
                           yFract="0.06752328"
                           z3="5.73283"
                           zFract="0.25131552"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5009"
                           xFract="0.56676789"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.84892"
                           zFract="0.24936925"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82116"
                           xFract="0.81819127"
                           y3="0.62131"
                           yFract="0.06926348"
                           z3="5.83043"
                           zFract="0.24841117"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0821"
                           xFract="0.81576139"
                           y3="2.86002"
                           yFract="0.31883428"
                           z3="5.99942"
                           zFract="0.24900163"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38577"
                           xFract="0.64174878"
                           y3="1.30005"
                           yFract="0.14492923"
                           z3="7.88525"
                           zFract="0.34830335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67878"
                           xFract="0.64147268"
                           y3="3.5558"
                           yFract="0.39639965"
                           z3="8.02102"
                           zFract="0.34720651"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00517"
                           xFract="0.89329592"
                           y3="1.32987"
                           yFract="0.14825356"
                           z3="8.03357"
                           zFract="0.34768847"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27453"
                           xFract="0.89336143"
                           y3="3.5383"
                           yFract="0.39444875"
                           z3="8.1157"
                           zFract="0.34420979"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81146"
                           xFract="0.56724422"
                           y3="5.12346"
                           yFract="0.57116198"
                           z3="6.01525"
                           zFract="0.24963426"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09282"
                           xFract="0.56730967"
                           y3="7.35278"
                           yFract="0.81968598"
                           z3="6.17773"
                           zFract="0.24987453"/>
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                           x3="11.39655"
                           xFract="0.8177016"
                           y3="5.11318"
                           yFract="0.57001596"
                           z3="6.13807"
                           zFract="0.24798303"/>
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                           x3="12.68489"
                           xFract="0.81786646"
                           y3="7.35286"
                           yFract="0.8196949"
                           z3="6.33662"
                           zFract="0.24988655"/>
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                           xFract="0.6422591"
                           y3="5.76117"
                           yFract="0.64225372"
                           z3="8.19519"
                           zFract="0.34805614"/>
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                           x3="11.25872"
                           xFract="0.64273614"
                           y3="8.02402"
                           yFract="0.89451564"
                           z3="8.36531"
                           zFract="0.34853277"/>
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                           x3="12.57797"
                           xFract="0.89595883"
                           y3="5.76046"
                           yFract="0.64217457"
                           z3="8.35572"
                           zFract="0.34805429"/>
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                           id="a64"
                           x3="13.86179"
                           xFract="0.89429682"
                           y3="8.02517"
                           yFract="0.89464384"
                           z3="8.50177"
                           zFract="0.34745369"/>
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                           id="a65"
                           x3="3.33579"
                           xFract="0.29257573"
                           y3="0.53802"
                           yFract="0.05997833"
                           z3="9.67189"
                           zFract="0.44550164"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.63067"
                           xFract="0.80488928"
                           y3="0.52926"
                           yFract="0.05900177"
                           z3="9.99556"
                           zFract="0.44549874"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.13949"
                           xFract="0.72327697"
                           y3="6.3661"
                           yFract="0.70969116"
                           z3="10.35655"
                           zFract="0.44553187"/>
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                           x3="6.03349"
                           xFract="0.21800135"
                           y3="6.57691"
                           yFract="0.7331922"
                           z3="8.94021"
                           zFract="0.39313337"/>
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                           xFract="0.48201335"
                           y3="4.20531"
                           yFract="0.46880685"
                           z3="8.93881"
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                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a69" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a66" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a67" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
               </bondArray>
               <formula concise="H3Br3Cu64">
                  <atomArray count="3 3 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4306.655999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
