<?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">2025-09-06T09:34:00.000</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="1.05619702"
                        xFract="0.06823385"
                        y3="0.60980122"
                        yFract="0.06798048"
                        z3="5.42304212"
                        zFract="0.25162811"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3573349"
                        xFract="0.0695335"
                        y3="2.85132363"
                        yFract="0.31786481"
                        z3="5.51874578"
                        zFract="0.24864246"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64792136"
                        xFract="0.31797854"
                        y3="0.62390378"
                        yFract="0.06955263"
                        z3="5.51737325"
                        zFract="0.24857378"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92691346"
                        xFract="0.31796302"
                        y3="2.85055991"
                        yFract="0.31777967"
                        z3="5.67513556"
                        zFract="0.2486029"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20330274"
                        xFract="0.14272889"
                        y3="1.26509869"
                        yFract="0.14103287"
                        z3="7.5809066"
                        zFract="0.34896613"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52191577"
                        xFract="0.14270151"
                        y3="3.56093761"
                        yFract="0.39697239"
                        z3="7.74289671"
                        zFract="0.34896472"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82217201"
                        xFract="0.39500358"
                        y3="1.28089313"
                        yFract="0.14279363"
                        z3="7.73663896"
                        zFract="0.34872569"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10423683"
                        xFract="0.39300358"
                        y3="3.54863439"
                        yFract="0.39560083"
                        z3="7.79589125"
                        zFract="0.34403262"/>
                  <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="3.63543295"
                        xFract="0.06828542"
                        y3="5.09861929"
                        yFract="0.56839274"
                        z3="5.74006517"
                        zFract="0.25163638"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92366198"
                        xFract="0.06807298"
                        y3="7.34490051"
                        yFract="0.81880758"
                        z3="5.80710069"
                        zFract="0.24732834"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22485737"
                        xFract="0.31868272"
                        y3="5.09696617"
                        yFract="0.56820845"
                        z3="5.80692735"
                        zFract="0.24731985"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51647233"
                        xFract="0.31869901"
                        y3="7.34502241"
                        yFract="0.81882117"
                        z3="5.96610948"
                        zFract="0.24734375"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.81843259"
                        xFract="0.14459521"
                        y3="5.78371841"
                        yFract="0.64476741"
                        z3="7.90967703"
                        zFract="0.34937494"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08819543"
                        xFract="0.14445425"
                        y3="7.99656781"
                        yFract="0.89145528"
                        z3="8.06536955"
                        zFract="0.34935616"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.36945598"
                        xFract="0.39124119"
                        y3="5.78277304"
                        yFract="0.64466202"
                        z3="8.06444126"
                        zFract="0.34931258"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.66801779"
                        xFract="0.39297027"
                        y3="8.01207807"
                        yFract="0.89318436"
                        z3="8.11230129"
                        zFract="0.34409896"/>
                  <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="6.22795809"
                        xFract="0.568052"
                        y3="0.61174095"
                        yFract="0.06819672"
                        z3="5.74223382"
                        zFract="0.25175145"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52767337"
                        xFract="0.56937638"
                        y3="2.85034166"
                        yFract="0.31775534"
                        z3="5.83309959"
                        zFract="0.24854668"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81669146"
                        xFract="0.81762313"
                        y3="0.6237625"
                        yFract="0.06953688"
                        z3="5.83325557"
                        zFract="0.24855319"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09753754"
                        xFract="0.81776256"
                        y3="2.85085557"
                        yFract="0.31781263"
                        z3="5.99295871"
                        zFract="0.24866774"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.38443031"
                        xFract="0.64266736"
                        y3="1.28117623"
                        yFract="0.14282519"
                        z3="7.89205812"
                        zFract="0.34865974"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.67515692"
                        xFract="0.64088121"
                        y3="3.56014428"
                        yFract="0.39688395"
                        z3="8.05702297"
                        zFract="0.34890723"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="10.00327545"
                        xFract="0.89672676"
                        y3="1.26478976"
                        yFract="0.14099843"
                        z3="8.05810541"
                        zFract="0.34895946"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27745655"
                        xFract="0.89386959"
                        y3="3.53424343"
                        yFract="0.39399653"
                        z3="8.10502995"
                        zFract="0.34370503"/>
                  <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="8.8035696"
                        xFract="0.56789598"
                        y3="5.09798815"
                        yFract="0.56832238"
                        z3="6.05551979"
                        zFract="0.25159827"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10647103"
                        xFract="0.56942137"
                        y3="7.33851531"
                        yFract="0.81809576"
                        z3="6.15046155"
                        zFract="0.24857327"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39534023"
                        xFract="0.81775692"
                        y3="5.11007788"
                        yFract="0.56967014"
                        z3="6.15198163"
                        zFract="0.24864763"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67427275"
                        xFract="0.81764256"
                        y3="7.33841018"
                        yFract="0.81808404"
                        z3="6.30808003"
                        zFract="0.24859567"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.94240681"
                        xFract="0.64082125"
                        y3="5.76716069"
                        yFract="0.64292156"
                        z3="8.21316017"
                        zFract="0.34892641"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.26078207"
                        xFract="0.64259477"
                        y3="8.03015526"
                        yFract="0.8951996"
                        z3="8.36985948"
                        zFract="0.34873108"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.59137288"
                        xFract="0.89694381"
                        y3="5.76605332"
                        yFract="0.64279811"
                        z3="8.37565732"
                        zFract="0.34894631"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.86590644"
                        xFract="0.89543104"
                        y3="8.01191069"
                        yFract="0.8931657"
                        z3="8.42898188"
                        zFract="0.34403203"/>
                  <atom elementType="Br"
                        id="a65"
                        x3="3.37917314"
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                        y3="1.96744211"
                        yFract="0.21932993"
                        z3="9.74541828"
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                        x3="11.13692433"
                        xFract="0.71924991"
                        y3="6.43415285"
                        yFract="0.71727767"
                        z3="10.37833604"
                        zFract="0.44645282"/>
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                        id="a68"
                        x3="6.03666291"
                        xFract="0.22321634"
                        y3="6.4885221"
                        yFract="0.72333874"
                        z3="8.94562385"
                        zFract="0.39352709"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a42" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
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                  <bond atomRefs2="a8 a21" order="S"/>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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               <formula concise="HBr3Cu64">
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                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63543"
                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22796"
                           xFract="0.56805224"
                           y3="0.61174"
                           yFract="0.06819661"
                           z3="5.74223"
                           zFract="0.25175127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52767"
                           xFract="0.56937615"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.8331"
                           zFract="0.24854671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81669"
                           xFract="0.81762313"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.83326"
                           zFract="0.24855341"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09754"
                           xFract="0.81776255"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="5.99296"
                           zFract="0.24866779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38443"
                           xFract="0.64266712"
                           y3="1.28118"
                           yFract="0.14282561"
                           z3="7.89206"
                           zFract="0.34865982"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67516"
                           xFract="0.64088175"
                           y3="3.56014"
                           yFract="0.39688347"
                           z3="8.05702"
                           zFract="0.34890709"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00328"
                           xFract="0.89672719"
                           y3="1.26479"
                           yFract="0.14099846"
                           z3="8.05811"
                           zFract="0.34895966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27746"
                           xFract="0.89387011"
                           y3="3.53424"
                           yFract="0.39399615"
                           z3="8.10503"
                           zFract="0.34370503"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
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                  <formula concise="HBr3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           zFract="0.24864268"/>
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                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
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                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
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                           yFract="0.14103302"
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                           yFract="0.39697266"
                           z3="7.7429"
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                           z3="7.73664"
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                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63543"
                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22796"
                           xFract="0.56805224"
                           y3="0.61174"
                           yFract="0.06819661"
                           z3="5.74223"
                           zFract="0.25175127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52767"
                           xFract="0.56937615"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.8331"
                           zFract="0.24854671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81669"
                           xFract="0.81762313"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.83326"
                           zFract="0.24855341"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09754"
                           xFract="0.81776255"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="5.99296"
                           zFract="0.24866779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38443"
                           xFract="0.64266712"
                           y3="1.28118"
                           yFract="0.14282561"
                           z3="7.89206"
                           zFract="0.34865982"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67516"
                           xFract="0.64088175"
                           y3="3.56014"
                           yFract="0.39688347"
                           z3="8.05702"
                           zFract="0.34890709"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00328"
                           xFract="0.89672719"
                           y3="1.26479"
                           yFract="0.14099846"
                           z3="8.05811"
                           zFract="0.34895966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27746"
                           xFract="0.89387011"
                           y3="3.53424"
                           yFract="0.39399615"
                           z3="8.10503"
                           zFract="0.34370503"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80357"
                           xFract="0.56789592"
                           y3="5.09799"
                           yFract="0.56832259"
                           z3="6.05552"
                           zFract="0.25159828"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10647"
                           xFract="0.56942101"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.15046"
                           zFract="0.24857319"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39534"
                           xFract="0.81775678"
                           y3="5.11008"
                           yFract="0.56967038"
                           z3="6.15198"
                           zFract="0.24864755"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67427"
                           xFract="0.8176423"
                           y3="7.33841"
                           yFract="0.81808402"
                           z3="6.30808"
                           zFract="0.24859568"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94241"
                           xFract="0.6408216"
                           y3="5.76716"
                           yFract="0.64292148"
                           z3="8.21316"
                           zFract="0.34892639"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26078"
                           xFract="0.64259431"
                           y3="8.03016"
                           yFract="0.89520013"
                           z3="8.36986"
                           zFract="0.3487311"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59137"
                           xFract="0.89694372"
                           y3="5.76605"
                           yFract="0.64279774"
                           z3="8.37566"
                           zFract="0.34894645"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86591"
                           xFract="0.89543142"
                           y3="8.01191"
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                  <formula concise="HBr3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.49343384"
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                           y3="0.6239"
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                           z3="5.51737"
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                           yFract="0.31777968"
                           z3="5.67514"
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                           yFract="0.39697266"
                           z3="7.7429"
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                           yFract="0.14279328"
                           z3="7.73664"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63543"
                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22796"
                           xFract="0.56805224"
                           y3="0.61174"
                           yFract="0.06819661"
                           z3="5.74223"
                           zFract="0.25175127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52767"
                           xFract="0.56937615"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.8331"
                           zFract="0.24854671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81669"
                           xFract="0.81762313"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.83326"
                           zFract="0.24855341"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09754"
                           xFract="0.81776255"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="5.99296"
                           zFract="0.24866779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38443"
                           xFract="0.64266712"
                           y3="1.28118"
                           yFract="0.14282561"
                           z3="7.89206"
                           zFract="0.34865982"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67516"
                           xFract="0.64088175"
                           y3="3.56014"
                           yFract="0.39688347"
                           z3="8.05702"
                           zFract="0.34890709"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00328"
                           xFract="0.89672719"
                           y3="1.26479"
                           yFract="0.14099846"
                           z3="8.05811"
                           zFract="0.34895966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27746"
                           xFract="0.89387011"
                           y3="3.53424"
                           yFract="0.39399615"
                           z3="8.10503"
                           zFract="0.34370503"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80357"
                           xFract="0.56789592"
                           y3="5.09799"
                           yFract="0.56832259"
                           z3="6.05552"
                           zFract="0.25159828"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10647"
                           xFract="0.56942101"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.15046"
                           zFract="0.24857319"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39534"
                           xFract="0.81775678"
                           y3="5.11008"
                           yFract="0.56967038"
                           z3="6.15198"
                           zFract="0.24864755"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67427"
                           xFract="0.8176423"
                           y3="7.33841"
                           yFract="0.81808402"
                           z3="6.30808"
                           zFract="0.24859568"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94241"
                           xFract="0.6408216"
                           y3="5.76716"
                           yFract="0.64292148"
                           z3="8.21316"
                           zFract="0.34892639"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26078"
                           xFract="0.64259431"
                           y3="8.03016"
                           yFract="0.89520013"
                           z3="8.36986"
                           zFract="0.3487311"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59137"
                           xFract="0.89694372"
                           y3="5.76605"
                           yFract="0.64279774"
                           z3="8.37566"
                           zFract="0.34894645"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86591"
                           xFract="0.89543142"
                           y3="8.01191"
                           yFract="0.89316562"
                           z3="8.42898"
                           zFract="0.34403193"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.37917"
                           xFract="0.21739175"
                           y3="1.96744"
                           yFract="0.21932969"
                           z3="9.76542"
                           zFract="0.44739908"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.56356"
                           xFract="0.71847508"
                           y3="1.96858"
                           yFract="0.21945678"
                           z3="10.06276"
                           zFract="0.44645701"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.13692"
                           xFract="0.71924965"
                           y3="6.43415"
                           yFract="0.71727735"
                           z3="10.37834"
                           zFract="0.44645302"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.03666"
                           xFract="0.22321618"
                           y3="6.48852"
                           yFract="0.72333851"
                           z3="8.94562"
                           zFract="0.39352692"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
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                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.8">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
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                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
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                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
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                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
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                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
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                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
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                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
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                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.56839282"
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                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
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                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
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                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
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                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
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                           zFract="0.34937508"/>
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                           yFract="0.89145552"
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                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
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                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
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                           y3="1.51089"
                           yFract="0.16843362"
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                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63543"
                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22796"
                           xFract="0.56805224"
                           y3="0.61174"
                           yFract="0.06819661"
                           z3="5.74223"
                           zFract="0.25175127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52767"
                           xFract="0.56937615"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.8331"
                           zFract="0.24854671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81669"
                           xFract="0.81762313"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.83326"
                           zFract="0.24855341"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09754"
                           xFract="0.81776255"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="5.99296"
                           zFract="0.24866779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38443"
                           xFract="0.64266712"
                           y3="1.28118"
                           yFract="0.14282561"
                           z3="7.89206"
                           zFract="0.34865982"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67516"
                           xFract="0.64088175"
                           y3="3.56014"
                           yFract="0.39688347"
                           z3="8.05702"
                           zFract="0.34890709"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00328"
                           xFract="0.89672719"
                           y3="1.26479"
                           yFract="0.14099846"
                           z3="8.05811"
                           zFract="0.34895966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27746"
                           xFract="0.89387011"
                           y3="3.53424"
                           yFract="0.39399615"
                           z3="8.10503"
                           zFract="0.34370503"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80357"
                           xFract="0.56789592"
                           y3="5.09799"
                           yFract="0.56832259"
                           z3="6.05552"
                           zFract="0.25159828"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10647"
                           xFract="0.56942101"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.15046"
                           zFract="0.24857319"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39534"
                           xFract="0.81775678"
                           y3="5.11008"
                           yFract="0.56967038"
                           z3="6.15198"
                           zFract="0.24864755"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67427"
                           xFract="0.8176423"
                           y3="7.33841"
                           yFract="0.81808402"
                           z3="6.30808"
                           zFract="0.24859568"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94241"
                           xFract="0.6408216"
                           y3="5.76716"
                           yFract="0.64292148"
                           z3="8.21316"
                           zFract="0.34892639"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26078"
                           xFract="0.64259431"
                           y3="8.03016"
                           yFract="0.89520013"
                           z3="8.36986"
                           zFract="0.3487311"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59137"
                           xFract="0.89694372"
                           y3="5.76605"
                           yFract="0.64279774"
                           z3="8.37566"
                           zFract="0.34894645"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86591"
                           xFract="0.89543142"
                           y3="8.01191"
                           yFract="0.89316562"
                           z3="8.42898"
                           zFract="0.34403193"/>
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                           x3="3.37917"
                           xFract="0.21739175"
                           y3="1.96744"
                           yFract="0.21932969"
                           z3="9.74542"
                           zFract="0.44645608"/>
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                           x3="8.58356"
                           xFract="0.72040837"
                           y3="1.96858"
                           yFract="0.21945678"
                           z3="10.06276"
                           zFract="0.4463993"/>
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                           x3="11.13692"
                           xFract="0.71924965"
                           y3="6.43415"
                           yFract="0.71727735"
                           z3="10.37834"
                           zFract="0.44645302"/>
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                           id="a68"
                           x3="6.03666"
                           xFract="0.22321618"
                           y3="6.48852"
                           yFract="0.72333851"
                           z3="8.94562"
                           zFract="0.39352692"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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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="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63543"
                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
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                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
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                           id="a28"
                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
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                           id="a29"
                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
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                           id="a30"
                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
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                           id="a31"
                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
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                           id="a32"
                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.22796"
                           xFract="0.56805224"
                           y3="0.61174"
                           yFract="0.06819661"
                           z3="5.74223"
                           zFract="0.25175127"/>
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                           id="a42"
                           x3="7.52767"
                           xFract="0.56937615"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.8331"
                           zFract="0.24854671"/>
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                     <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"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63543"
                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22796"
                           xFract="0.56805224"
                           y3="0.61174"
                           yFract="0.06819661"
                           z3="5.74223"
                           zFract="0.25175127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52767"
                           xFract="0.56937615"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.8331"
                           zFract="0.24854671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81669"
                           xFract="0.81762313"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.83326"
                           zFract="0.24855341"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09754"
                           xFract="0.81776255"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="5.99296"
                           zFract="0.24866779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38443"
                           xFract="0.64266712"
                           y3="1.28118"
                           yFract="0.14282561"
                           z3="7.89206"
                           zFract="0.34865982"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67516"
                           xFract="0.64088175"
                           y3="3.56014"
                           yFract="0.39688347"
                           z3="8.05702"
                           zFract="0.34890709"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00328"
                           xFract="0.89672719"
                           y3="1.26479"
                           yFract="0.14099846"
                           z3="8.05811"
                           zFract="0.34895966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27746"
                           xFract="0.89387011"
                           y3="3.53424"
                           yFract="0.39399615"
                           z3="8.10503"
                           zFract="0.34370503"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
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                  <formula concise="HBr3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           z3="5.51737"
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                           yFract="0.31777968"
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63543"
                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22796"
                           xFract="0.56805224"
                           y3="0.61174"
                           yFract="0.06819661"
                           z3="5.74223"
                           zFract="0.25175127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52767"
                           xFract="0.56937615"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.8331"
                           zFract="0.24854671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81669"
                           xFract="0.81762313"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.83326"
                           zFract="0.24855341"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09754"
                           xFract="0.81776255"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="5.99296"
                           zFract="0.24866779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38443"
                           xFract="0.64266712"
                           y3="1.28118"
                           yFract="0.14282561"
                           z3="7.89206"
                           zFract="0.34865982"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67516"
                           xFract="0.64088175"
                           y3="3.56014"
                           yFract="0.39688347"
                           z3="8.05702"
                           zFract="0.34890709"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00328"
                           xFract="0.89672719"
                           y3="1.26479"
                           yFract="0.14099846"
                           z3="8.05811"
                           zFract="0.34895966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27746"
                           xFract="0.89387011"
                           y3="3.53424"
                           yFract="0.39399615"
                           z3="8.10503"
                           zFract="0.34370503"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80357"
                           xFract="0.56789592"
                           y3="5.09799"
                           yFract="0.56832259"
                           z3="6.05552"
                           zFract="0.25159828"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10647"
                           xFract="0.56942101"
                           y3="7.33852"
                           yFract="0.81809628"
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.15">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           z3="1.43209"
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                           x3="6.48498"
                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           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="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
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                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
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                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
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                           x3="2.2033"
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                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
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                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
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                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
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                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63543"
                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22796"
                           xFract="0.56805224"
                           y3="0.61174"
                           yFract="0.06819661"
                           z3="5.74223"
                           zFract="0.25175127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52767"
                           xFract="0.56937615"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.8331"
                           zFract="0.24854671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81669"
                           xFract="0.81762313"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.83326"
                           zFract="0.24855341"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09754"
                           xFract="0.81776255"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="5.99296"
                           zFract="0.24866779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38443"
                           xFract="0.64266712"
                           y3="1.28118"
                           yFract="0.14282561"
                           z3="7.89206"
                           zFract="0.34865982"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67516"
                           xFract="0.64088175"
                           y3="3.56014"
                           yFract="0.39688347"
                           z3="8.05702"
                           zFract="0.34890709"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00328"
                           xFract="0.89672719"
                           y3="1.26479"
                           yFract="0.14099846"
                           z3="8.05811"
                           zFract="0.34895966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27746"
                           xFract="0.89387011"
                           y3="3.53424"
                           yFract="0.39399615"
                           z3="8.10503"
                           zFract="0.34370503"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80357"
                           xFract="0.56789592"
                           y3="5.09799"
                           yFract="0.56832259"
                           z3="6.05552"
                           zFract="0.25159828"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10647"
                           xFract="0.56942101"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.15046"
                           zFract="0.24857319"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39534"
                           xFract="0.81775678"
                           y3="5.11008"
                           yFract="0.56967038"
                           z3="6.15198"
                           zFract="0.24864755"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67427"
                           xFract="0.8176423"
                           y3="7.33841"
                           yFract="0.81808402"
                           z3="6.30808"
                           zFract="0.24859568"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94241"
                           xFract="0.6408216"
                           y3="5.76716"
                           yFract="0.64292148"
                           z3="8.21316"
                           zFract="0.34892639"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26078"
                           xFract="0.64259431"
                           y3="8.03016"
                           yFract="0.89520013"
                           z3="8.36986"
                           zFract="0.3487311"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59137"
                           xFract="0.89694372"
                           y3="5.76605"
                           yFract="0.64279774"
                           z3="8.37566"
                           zFract="0.34894645"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86591"
                           xFract="0.89543142"
                           y3="8.01191"
                           yFract="0.89316562"
                           z3="8.42898"
                           zFract="0.34403193"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.37917"
                           xFract="0.21739175"
                           y3="1.96744"
                           yFract="0.21932969"
                           z3="9.74542"
                           zFract="0.44645608"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.56356"
                           xFract="0.71847508"
                           y3="1.96858"
                           yFract="0.21945678"
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                  <formula concise="HBr3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.49343384"
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                           y3="0.6239"
                           yFract="0.06955221"
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                           y3="2.85056"
                           yFract="0.31777968"
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                           zFract="0.24860312"/>
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                           yFract="0.39697266"
                           z3="7.7429"
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                           yFract="0.14279328"
                           z3="7.73664"
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                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.56820888"
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63543"
                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22796"
                           xFract="0.56805224"
                           y3="0.61174"
                           yFract="0.06819661"
                           z3="5.74223"
                           zFract="0.25175127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52767"
                           xFract="0.56937615"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.8331"
                           zFract="0.24854671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81669"
                           xFract="0.81762313"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.83326"
                           zFract="0.24855341"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09754"
                           xFract="0.81776255"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="5.99296"
                           zFract="0.24866779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38443"
                           xFract="0.64266712"
                           y3="1.28118"
                           yFract="0.14282561"
                           z3="7.89206"
                           zFract="0.34865982"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67516"
                           xFract="0.64088175"
                           y3="3.56014"
                           yFract="0.39688347"
                           z3="8.05702"
                           zFract="0.34890709"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00328"
                           xFract="0.89672719"
                           y3="1.26479"
                           yFract="0.14099846"
                           z3="8.05811"
                           zFract="0.34895966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27746"
                           xFract="0.89387011"
                           y3="3.53424"
                           yFract="0.39399615"
                           z3="8.10503"
                           zFract="0.34370503"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80357"
                           xFract="0.56789592"
                           y3="5.09799"
                           yFract="0.56832259"
                           z3="6.05552"
                           zFract="0.25159828"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10647"
                           xFract="0.56942101"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.15046"
                           zFract="0.24857319"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39534"
                           xFract="0.81775678"
                           y3="5.11008"
                           yFract="0.56967038"
                           z3="6.15198"
                           zFract="0.24864755"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67427"
                           xFract="0.8176423"
                           y3="7.33841"
                           yFract="0.81808402"
                           z3="6.30808"
                           zFract="0.24859568"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94241"
                           xFract="0.6408216"
                           y3="5.76716"
                           yFract="0.64292148"
                           z3="8.21316"
                           zFract="0.34892639"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26078"
                           xFract="0.64259431"
                           y3="8.03016"
                           yFract="0.89520013"
                           z3="8.36986"
                           zFract="0.3487311"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59137"
                           xFract="0.89694372"
                           y3="5.76605"
                           yFract="0.64279774"
                           z3="8.37566"
                           zFract="0.34894645"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86591"
                           xFract="0.89543142"
                           y3="8.01191"
                           yFract="0.89316562"
                           z3="8.42898"
                           zFract="0.34403193"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.37917"
                           xFract="0.21739175"
                           y3="1.96744"
                           yFract="0.21932969"
                           z3="9.74542"
                           zFract="0.44645608"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.56356"
                           xFract="0.71847508"
                           y3="1.96858"
                           yFract="0.21945678"
                           z3="10.06276"
                           zFract="0.44645701"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.13692"
                           xFract="0.72036027"
                           y3="6.41415"
                           yFract="0.71504776"
                           z3="10.37834"
                           zFract="0.44648643"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.03666"
                           xFract="0.22321618"
                           y3="6.48852"
                           yFract="0.72333851"
                           z3="8.94562"
                           zFract="0.39352692"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.19">
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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"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
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                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
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                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
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                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
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                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
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                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
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                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
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                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
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                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
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                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
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                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
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                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           yFract="0.49343384"
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                           zFract="0.1500042"/>
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                           z3="5.74223"
                           zFract="0.25175127"/>
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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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                           xFract="0.16843459"
                           y3="1.51089"
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                           z3="1.27381"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           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="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
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                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
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                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
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                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
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                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
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                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
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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"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63543"
                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
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                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
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                           id="a27"
                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
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                           id="a28"
                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
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                           id="a29"
                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
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                           id="a32"
                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
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                           yFract="0.49343384"
                           z3="4.1228"
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                           y3="0.61174"
                           yFract="0.06819661"
                           z3="5.74223"
                           zFract="0.25175127"/>
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                           z3="5.8331"
                           zFract="0.24854671"/>
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                           yFract="0.0695366"
                           z3="5.83326"
                           zFract="0.24855341"/>
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                           zFract="0.24866779"/>
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                           yFract="0.14282561"
                           z3="7.89206"
                           zFract="0.34865982"/>
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                           y3="3.56014"
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                           z3="8.05702"
                           zFract="0.34890709"/>
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                           z3="8.05811"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a66" order="S"/>
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                     <bond atomRefs2="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 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.21">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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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="3.63543"
                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
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                           id="a30"
                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
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                           id="a31"
                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
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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"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22796"
                           xFract="0.56805224"
                           y3="0.61174"
                           yFract="0.06819661"
                           z3="5.74223"
                           zFract="0.25175127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52767"
                           xFract="0.56937615"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.8331"
                           zFract="0.24854671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81669"
                           xFract="0.81762313"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.83326"
                           zFract="0.24855341"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09754"
                           xFract="0.81776255"
                           y3="2.85086"
                           yFract="0.31781312"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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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 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a58 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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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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="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63543"
                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22796"
                           xFract="0.56805224"
                           y3="0.61174"
                           yFract="0.06819661"
                           z3="5.74223"
                           zFract="0.25175127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52767"
                           xFract="0.56937615"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.8331"
                           zFract="0.24854671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81669"
                           xFract="0.81762313"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.83326"
                           zFract="0.24855341"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09754"
                           xFract="0.81776255"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="5.99296"
                           zFract="0.24866779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38443"
                           xFract="0.64266712"
                           y3="1.28118"
                           yFract="0.14282561"
                           z3="7.89206"
                           zFract="0.34865982"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67516"
                           xFract="0.64088175"
                           y3="3.56014"
                           yFract="0.39688347"
                           z3="8.05702"
                           zFract="0.34890709"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00328"
                           xFract="0.89672719"
                           y3="1.26479"
                           yFract="0.14099846"
                           z3="8.05811"
                           zFract="0.34895966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27746"
                           xFract="0.89387011"
                           y3="3.53424"
                           yFract="0.39399615"
                           z3="8.10503"
                           zFract="0.34370503"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                  <formula concise="HBr3Cu64">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31777968"
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <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="1.0562"
                           xFract="0.06823421"
                           y3="0.6098"
                           yFract="0.06798034"
                           z3="5.42304"
                           zFract="0.251628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35733"
                           xFract="0.06953323"
                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64792"
                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52192"
                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63543"
                           xFract="0.0682851"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="5.74007"
                           zFract="0.25163662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92366"
                           xFract="0.06807282"
                           y3="7.3449"
                           yFract="0.81880752"
                           z3="5.8071"
                           zFract="0.24732831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22486"
                           xFract="0.31868276"
                           y3="5.09697"
                           yFract="0.56820888"
                           z3="5.80693"
                           zFract="0.24731996"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31869892"
                           y3="7.34502"
                           yFract="0.8188209"
                           z3="5.96611"
                           zFract="0.24734379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81843"
                           xFract="0.14459487"
                           y3="5.78372"
                           yFract="0.64476759"
                           z3="7.90968"
                           zFract="0.34937508"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0882"
                           xFract="0.14445457"
                           y3="7.99657"
                           yFract="0.89145552"
                           z3="8.06537"
                           zFract="0.34935616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36946"
                           xFract="0.39124175"
                           y3="5.78277"
                           yFract="0.64466168"
                           z3="8.06444"
                           zFract="0.34931251"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66802"
                           xFract="0.39297038"
                           y3="8.01208"
                           yFract="0.89318457"
                           z3="8.1123"
                           zFract="0.34409889"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22796"
                           xFract="0.56805224"
                           y3="0.61174"
                           yFract="0.06819661"
                           z3="5.74223"
                           zFract="0.25175127"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52767"
                           xFract="0.56937615"
                           y3="2.85034"
                           yFract="0.31775515"
                           z3="5.8331"
                           zFract="0.24854671"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81669"
                           xFract="0.81762313"
                           y3="0.62376"
                           yFract="0.0695366"
                           z3="5.83326"
                           zFract="0.24855341"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09754"
                           xFract="0.81776255"
                           y3="2.85086"
                           yFract="0.31781312"
                           z3="5.99296"
                           zFract="0.24866779"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38443"
                           xFract="0.64266712"
                           y3="1.28118"
                           yFract="0.14282561"
                           z3="7.89206"
                           zFract="0.34865982"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67516"
                           xFract="0.64088175"
                           y3="3.56014"
                           yFract="0.39688347"
                           z3="8.05702"
                           zFract="0.34890709"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00328"
                           xFract="0.89672719"
                           y3="1.26479"
                           yFract="0.14099846"
                           z3="8.05811"
                           zFract="0.34895966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27746"
                           xFract="0.89387011"
                           y3="3.53424"
                           yFract="0.39399615"
                           z3="8.10503"
                           zFract="0.34370503"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.80357"
                           xFract="0.56789592"
                           y3="5.09799"
                           yFract="0.56832259"
                           z3="6.05552"
                           zFract="0.25159828"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10647"
                           xFract="0.56942101"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.15046"
                           zFract="0.24857319"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39534"
                           xFract="0.81775678"
                           y3="5.11008"
                           yFract="0.56967038"
                           z3="6.15198"
                           zFract="0.24864755"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67427"
                           xFract="0.8176423"
                           y3="7.33841"
                           yFract="0.81808402"
                           z3="6.30808"
                           zFract="0.24859568"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.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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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           xFract="0.24343294"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.6098"
                           yFract="0.06798034"
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                           y3="2.85132"
                           yFract="0.3178644"
                           z3="5.51875"
                           zFract="0.24864268"/>
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                           xFract="0.31797862"
                           y3="0.6239"
                           yFract="0.06955221"
                           z3="5.51737"
                           zFract="0.24857364"/>
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                           x3="4.92691"
                           xFract="0.31796268"
                           y3="2.85056"
                           yFract="0.31777968"
                           z3="5.67514"
                           zFract="0.24860312"/>
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                           x3="2.2033"
                           xFract="0.14272855"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.58091"
                           zFract="0.3489663"/>
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                           xFract="0.14270179"
                           y3="3.56094"
                           yFract="0.39697266"
                           z3="7.7429"
                           zFract="0.34896486"/>
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                           x3="4.82217"
                           xFract="0.39500356"
                           y3="1.28089"
                           yFract="0.14279328"
                           z3="7.73664"
                           zFract="0.34872575"/>
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                           xFract="0.39300413"
                           y3="3.54863"
                           yFract="0.39560034"
                           z3="7.79589"
                           zFract="0.34403256"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           y3="8.91134"
                           yFract="0.99343384"
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                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HBr3Cu64">
                     <atomArray count="1 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="12">f f f f f f f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="12">1028.832093 830.325465 827.244785 129.183237 123.157185 120.654558 63.009159 59.384085 55.412827 44.751958 39.375638 11.229695</array>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-94.09420054</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-94.05950165</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-94.08263424</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4261</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2094806E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
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                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a57" order="S"/>
                  <bond atomRefs2="a46 a61" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a66" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a67" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
               </bondArray>
               <formula concise="HBr3Cu64">
                  <atomArray count="1 3 64" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4306.655999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
