<?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">2025-08-11T13:38:59.000</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="1.08871871"
                        xFract="0.07027213"
                        y3="0.62970744"
                        yFract="0.07019962"
                        z3="5.37222995"
                        zFract="0.24910525"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36792161"
                        xFract="0.0705726"
                        y3="2.85104017"
                        yFract="0.31783321"
                        z3="5.51898978"
                        zFract="0.24862389"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65220304"
                        xFract="0.31793813"
                        y3="0.63208473"
                        yFract="0.07046464"
                        z3="5.51836113"
                        zFract="0.24859434"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95273721"
                        xFract="0.31958151"
                        y3="2.86636637"
                        yFract="0.31954177"
                        z3="5.70759551"
                        zFract="0.25003246"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18905252"
                        xFract="0.14128725"
                        y3="1.26625388"
                        yFract="0.14116165"
                        z3="7.5937012"
                        zFract="0.34960858"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51344739"
                        xFract="0.14150871"
                        y3="3.56767633"
                        yFract="0.39772362"
                        z3="7.74424007"
                        zFract="0.34904124"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84579741"
                        xFract="0.39800784"
                        y3="1.26791804"
                        yFract="0.14134717"
                        z3="7.74205452"
                        zFract="0.34893453"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10277751"
                        xFract="0.39381365"
                        y3="3.53150643"
                        yFract="0.39369141"
                        z3="7.87535479"
                        zFract="0.34781211"/>
                  <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="3.61564199"
                        xFract="0.06710398"
                        y3="5.08544389"
                        yFract="0.56692395"
                        z3="5.71673175"
                        zFract="0.25061533"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92888044"
                        xFract="0.06855327"
                        y3="7.34533538"
                        yFract="0.81885606"
                        z3="5.8107462"
                        zFract="0.24748444"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23253473"
                        xFract="0.319632"
                        y3="5.0932358"
                        yFract="0.56779259"
                        z3="5.83553678"
                        zFract="0.24865285"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50780835"
                        xFract="0.31931661"
                        y3="7.31881909"
                        yFract="0.81590003"
                        z3="6.00185671"
                        zFract="0.24909798"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79727308"
                        xFract="0.14096053"
                        y3="5.8123385"
                        yFract="0.64795797"
                        z3="7.82032107"
                        zFract="0.3451751"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.0785279"
                        xFract="0.14207075"
                        y3="8.02266116"
                        yFract="0.89436416"
                        z3="8.00666539"
                        zFract="0.3465726"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37356212"
                        xFract="0.38918778"
                        y3="5.82689837"
                        yFract="0.6495811"
                        z3="8.06862544"
                        zFract="0.34942432"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.65927198"
                        xFract="0.39169791"
                        y3="8.01976656"
                        yFract="0.89404147"
                        z3="8.11287212"
                        zFract="0.34413827"/>
                  <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="6.21140741"
                        xFract="0.56702319"
                        y3="0.60145746"
                        yFract="0.06705032"
                        z3="5.71638775"
                        zFract="0.25059775"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.5209642"
                        xFract="0.56783157"
                        y3="2.86648163"
                        yFract="0.31955462"
                        z3="5.8356552"
                        zFract="0.24865958"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82472014"
                        xFract="0.81891903"
                        y3="0.61440179"
                        yFract="0.06849335"
                        z3="5.81069129"
                        zFract="0.24748176"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.0860997"
                        xFract="0.81591797"
                        y3="2.86416265"
                        yFract="0.3192961"
                        z3="6.00209644"
                        zFract="0.24910936"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.43124373"
                        xFract="0.64816536"
                        y3="1.26365807"
                        yFract="0.14087227"
                        z3="7.81962554"
                        zFract="0.34513875"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.72624583"
                        xFract="0.64970782"
                        y3="3.49012725"
                        yFract="0.38907847"
                        z3="8.06891727"
                        zFract="0.34943756"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98549738"
                        xFract="0.89450698"
                        y3="1.2738166"
                        yFract="0.14200474"
                        z3="8.0066207"
                        zFract="0.3465682"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26863954"
                        xFract="0.89422577"
                        y3="3.51248136"
                        yFract="0.3915705"
                        z3="8.11358683"
                        zFract="0.34417027"/>
                  <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="8.81724798"
                        xFract="0.56894141"
                        y3="5.10297246"
                        yFract="0.56887803"
                        z3="6.03620453"
                        zFract="0.25063977"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10861651"
                        xFract="0.56969686"
                        y3="7.33728899"
                        yFract="0.81795905"
                        z3="6.15677173"
                        zFract="0.24886665"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39789962"
                        xFract="0.81801949"
                        y3="5.10980473"
                        yFract="0.56963969"
                        z3="6.15678759"
                        zFract="0.2488673"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68066649"
                        xFract="0.81824532"
                        y3="7.33868548"
                        yFract="0.81811473"
                        z3="6.3138667"
                        zFract="0.2488496"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96833623"
                        xFract="0.64323466"
                        y3="5.76883625"
                        yFract="0.64310835"
                        z3="8.19847814"
                        zFract="0.34815654"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27691248"
                        xFract="0.6433528"
                        y3="8.04458335"
                        yFract="0.89680804"
                        z3="8.38205621"
                        zFract="0.34923551"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.59363477"
                        xFract="0.89694686"
                        y3="5.76993573"
                        yFract="0.64323092"
                        z3="8.38223852"
                        zFract="0.3492436"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.8874158"
                        xFract="0.89612084"
                        y3="8.03693075"
                        yFract="0.89595493"
                        z3="8.46698967"
                        zFract="0.34572023"/>
                  <atom elementType="Cl"
                        id="a65"
                        x3="4.73885872"
                        xFract="0.30948119"
                        y3="2.675948"
                        yFract="0.29831398"
                        z3="9.76973709"
                        zFract="0.44249594"/>
                  <atom elementType="Cl"
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                        x3="8.57337532"
                        xFract="0.55611254"
                        y3="4.90947792"
                        yFract="0.54730731"
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                        zFract="0.44214914"/>
                  <atom elementType="Cl"
                        id="a67"
                        x3="12.41729505"
                        xFract="0.80411569"
                        y3="7.13467289"
                        yFract="0.79537146"
                        z3="10.40373203"
                        zFract="0.44278576"/>
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               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a5 a12" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
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                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
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                        x3="8.72624583"
                        xFract="0.64970782"
                        y3="3.49012725"
                        yFract="0.38907847"
                        z3="8.06891727"
                        zFract="0.34943756"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98549738"
                        xFract="0.89450698"
                        y3="1.2738166"
                        yFract="0.14200474"
                        z3="8.0066207"
                        zFract="0.3465682"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26863954"
                        xFract="0.89422577"
                        y3="3.51248136"
                        yFract="0.3915705"
                        z3="8.11358683"
                        zFract="0.34417027"/>
                  <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="8.81724798"
                        xFract="0.56894141"
                        y3="5.10297246"
                        yFract="0.56887803"
                        z3="6.03620453"
                        zFract="0.25063977"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10861651"
                        xFract="0.56969686"
                        y3="7.33728899"
                        yFract="0.81795905"
                        z3="6.15677173"
                        zFract="0.24886665"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39789962"
                        xFract="0.81801949"
                        y3="5.10980473"
                        yFract="0.56963969"
                        z3="6.15678759"
                        zFract="0.2488673"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68066649"
                        xFract="0.81824532"
                        y3="7.33868548"
                        yFract="0.81811473"
                        z3="6.3138667"
                        zFract="0.2488496"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96833623"
                        xFract="0.64323466"
                        y3="5.76883625"
                        yFract="0.64310835"
                        z3="8.19847814"
                        zFract="0.34815654"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27691248"
                        xFract="0.6433528"
                        y3="8.04458335"
                        yFract="0.89680804"
                        z3="8.38205621"
                        zFract="0.34923551"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.59363477"
                        xFract="0.89694686"
                        y3="5.76993573"
                        yFract="0.64323092"
                        z3="8.38223852"
                        zFract="0.3492436"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.8874158"
                        xFract="0.89612084"
                        y3="8.03693075"
                        yFract="0.89595493"
                        z3="8.46698967"
                        zFract="0.34572023"/>
                  <atom elementType="Cl"
                        id="a65"
                        x3="4.73885873"
                        xFract="0.30948119"
                        y3="2.67594796"
                        yFract="0.29831398"
                        z3="9.76973698"
                        zFract="0.44249594"/>
                  <atom elementType="Cl"
                        id="a66"
                        x3="8.57337533"
                        xFract="0.55611254"
                        y3="4.90947789"
                        yFract="0.54730731"
                        z3="10.07616562"
                        zFract="0.44214914"/>
                  <atom elementType="Cl"
                        id="a67"
                        x3="12.41729507"
                        xFract="0.80411569"
                        y3="7.13467285"
                        yFract="0.79537146"
                        z3="10.40373192"
                        zFract="0.44278576"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" 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 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a65" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
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                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a66" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 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 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 a58" order="S"/>
                  <bond atomRefs2="a53 a60" 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 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a67" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="Cl3Cu64">
                  <atomArray count="3 64" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4173.302999999996</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">725.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08872"
                           xFract="0.07027211"
                           y3="0.62971"
                           yFract="0.07019991"
                           z3="5.37223"
                           zFract="0.24910524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36792"
                           xFract="0.07057245"
                           y3="2.85104"
                           yFract="0.31783319"
                           z3="5.51899"
                           zFract="0.24862391"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6522"
                           xFract="0.3179381"
                           y3="0.63208"
                           yFract="0.07046411"
                           z3="5.51836"
                           zFract="0.2485943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95274"
                           xFract="0.31958158"
                           y3="2.86637"
                           yFract="0.31954218"
                           z3="5.7076"
                           zFract="0.25003266"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18905"
                           xFract="0.14128722"
                           y3="1.26625"
                           yFract="0.14116122"
                           z3="7.5937"
                           zFract="0.34960854"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51345"
                           xFract="0.14150876"
                           y3="3.56768"
                           yFract="0.39772403"
                           z3="7.74424"
                           zFract="0.34904122"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8458"
                           xFract="0.39800798"
                           y3="1.26792"
                           yFract="0.14134739"
                           z3="7.74205"
                           zFract="0.34893431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10278"
                           xFract="0.39381369"
                           y3="3.53151"
                           yFract="0.39369181"
                           z3="7.87535"
                           zFract="0.34781187"/>
                     <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="3.61564"
                           xFract="0.067104"
                           y3="5.08544"
                           yFract="0.56692352"
                           z3="5.71673"
                           zFract="0.25061526"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92888"
                           xFract="0.06855297"
                           y3="7.34534"
                           yFract="0.81885657"
                           z3="5.81075"
                           zFract="0.24748461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23253"
                           xFract="0.31963131"
                           y3="5.09324"
                           yFract="0.56779306"
                           z3="5.83554"
                           zFract="0.24865301"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50781"
                           xFract="0.31931672"
                           y3="7.31882"
                           yFract="0.81590013"
                           z3="6.00186"
                           zFract="0.24909813"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79727"
                           xFract="0.14096015"
                           y3="5.81234"
                           yFract="0.64795814"
                           z3="7.82032"
                           zFract="0.34517506"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07853"
                           xFract="0.14207102"
                           y3="8.02266"
                           yFract="0.89436403"
                           z3="8.00667"
                           zFract="0.34657281"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37356"
                           xFract="0.38918748"
                           y3="5.8269"
                           yFract="0.64958128"
                           z3="8.06863"
                           zFract="0.34942454"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65927"
                           xFract="0.39169753"
                           y3="8.01977"
                           yFract="0.89404185"
                           z3="8.11287"
                           zFract="0.34413817"/>
                     <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="6.21141"
                           xFract="0.5670233"
                           y3="0.60146"
                           yFract="0.0670506"
                           z3="5.71639"
                           zFract="0.25059784"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52096"
                           xFract="0.56783126"
                           y3="2.86648"
                           yFract="0.31955444"
                           z3="5.83566"
                           zFract="0.24865982"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82472"
                           xFract="0.81891912"
                           y3="0.6144"
                           yFract="0.06849315"
                           z3="5.81069"
                           zFract="0.2474817"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0861"
                           xFract="0.81591815"
                           y3="2.86416"
                           yFract="0.3192958"
                           z3="6.0021"
                           zFract="0.24910953"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43124"
                           xFract="0.64816489"
                           y3="1.26366"
                           yFract="0.14087249"
                           z3="7.81963"
                           zFract="0.34513897"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72625"
                           xFract="0.64970807"
                           y3="3.49013"
                           yFract="0.38907878"
                           z3="8.06892"
                           zFract="0.34943767"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9855"
                           xFract="0.89450704"
                           y3="1.27382"
                           yFract="0.14200512"
                           z3="8.00662"
                           zFract="0.34656815"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26864"
                           xFract="0.89422589"
                           y3="3.51248"
                           yFract="0.39157035"
                           z3="8.11359"
                           zFract="0.34417042"/>
                     <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="8.81725"
                           xFract="0.56894174"
                           y3="5.10297"
                           yFract="0.56887776"
                           z3="6.0362"
                           zFract="0.25063955"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10862"
                           xFract="0.56969714"
                           y3="7.33729"
                           yFract="0.81795916"
                           z3="6.15677"
                           zFract="0.24886656"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3979"
                           xFract="0.81801979"
                           y3="5.1098"
                           yFract="0.56963916"
                           z3="6.15679"
                           zFract="0.24886742"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68067"
                           xFract="0.81824541"
                           y3="7.33869"
                           yFract="0.81811523"
                           z3="6.31387"
                           zFract="0.24884974"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96834"
                           xFract="0.64323482"
                           y3="5.76884"
                           yFract="0.64310877"
                           z3="8.19848"
                           zFract="0.34815661"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27691"
                           xFract="0.64335275"
                           y3="8.04458"
                           yFract="0.89680767"
                           z3="8.38206"
                           zFract="0.3492357"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59363"
                           xFract="0.89694616"
                           y3="5.76994"
                           yFract="0.6432314"
                           z3="8.38224"
                           zFract="0.34924368"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88742"
                           xFract="0.89612129"
                           y3="8.03693"
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                  <formula concise="Cl3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31784991"
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                           y3="0.63238"
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                           z3="5.51954"
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                           yFract="0.31949312"
                           z3="5.70589"
                           zFract="0.24995493"/>
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                           z3="7.59169"
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                           yFract="0.39745759"
                           z3="7.7454"
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                           yFract="0.1413708"
                           z3="7.74339"
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                           y3="3.53194"
                           yFract="0.39373974"
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                           yFract="0.66843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08573"
                           xFract="0.07008026"
                           y3="0.62796"
                           yFract="0.07000482"
                           z3="5.36832"
                           zFract="0.24893244"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36941"
                           xFract="0.07068261"
                           y3="2.85165"
                           yFract="0.31790119"
                           z3="5.52368"
                           zFract="0.24883972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65366"
                           xFract="0.3180137"
                           y3="0.63326"
                           yFract="0.07059566"
                           z3="5.52309"
                           zFract="0.24881114"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94973"
                           xFract="0.3193878"
                           y3="2.86462"
                           yFract="0.31934709"
                           z3="5.70078"
                           zFract="0.24972271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19297"
                           xFract="0.14153343"
                           y3="1.26864"
                           yFract="0.14142765"
                           z3="7.58565"
                           zFract="0.34921368"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50995"
                           xFract="0.1417002"
                           y3="3.55814"
                           yFract="0.39666051"
                           z3="7.74889"
                           zFract="0.3492865"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83556"
                           xFract="0.39697205"
                           y3="1.26875"
                           yFract="0.14143992"
                           z3="7.74739"
                           zFract="0.34921425"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10495"
                           xFract="0.39392627"
                           y3="3.53326"
                           yFract="0.3938869"
                           z3="7.88093"
                           zFract="0.34806578"/>
                     <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="3.61723"
                           xFract="0.06717496"
                           y3="5.08693"
                           yFract="0.56708962"
                           z3="5.71174"
                           zFract="0.25037291"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92627"
                           xFract="0.06824348"
                           y3="7.34637"
                           yFract="0.8189714"
                           z3="5.81289"
                           zFract="0.24759132"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23341"
                           xFract="0.31979356"
                           y3="5.09185"
                           yFract="0.5676381"
                           z3="5.84218"
                           zFract="0.24896586"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50822"
                           xFract="0.31930082"
                           y3="7.31982"
                           yFract="0.81601161"
                           z3="5.99732"
                           zFract="0.24888122"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80694"
                           xFract="0.14197208"
                           y3="5.81095"
                           yFract="0.64780318"
                           z3="7.81945"
                           zFract="0.34510845"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08125"
                           xFract="0.14226064"
                           y3="8.02398"
                           yFract="0.89451118"
                           z3="8.00717"
                           zFract="0.34658633"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37126"
                           xFract="0.38940274"
                           y3="5.81902"
                           yFract="0.64870282"
                           z3="8.07254"
                           zFract="0.34962869"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66315"
                           xFract="0.39165222"
                           y3="8.02734"
                           yFract="0.89488576"
                           z3="8.11819"
                           zFract="0.34436517"/>
                     <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="6.21333"
                           xFract="0.56717447"
                           y3="0.60208"
                           yFract="0.06711972"
                           z3="5.71125"
                           zFract="0.25034892"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52065"
                           xFract="0.56771633"
                           y3="2.86801"
                           yFract="0.319725"
                           z3="5.84204"
                           zFract="0.24895897"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82427"
                           xFract="0.81903166"
                           y3="0.61159"
                           yFract="0.06817989"
                           z3="5.81317"
                           zFract="0.24760462"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0871"
                           xFract="0.8160237"
                           y3="2.8640"
                           yFract="0.31927797"
                           z3="5.99749"
                           zFract="0.24888955"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43518"
                           xFract="0.64809206"
                           y3="1.27183"
                           yFract="0.14178327"
                           z3="7.8187"
                           zFract="0.34507011"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71833"
                           xFract="0.64886363"
                           y3="3.49155"
                           yFract="0.38923708"
                           z3="8.07284"
                           zFract="0.34964298"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98796"
                           xFract="0.89468098"
                           y3="1.27497"
                           yFract="0.14213332"
                           z3="8.00697"
                           zFract="0.34657564"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27774"
                           xFract="0.89514163"
                           y3="3.51183"
                           yFract="0.39149789"
                           z3="8.11861"
                           zFract="0.34438194"/>
                     <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="8.81545"
                           xFract="0.56882939"
                           y3="5.10186"
                           yFract="0.56875401"
                           z3="6.02975"
                           zFract="0.25034249"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10965"
                           xFract="0.56992221"
                           y3="7.33503"
                           yFract="0.81770722"
                           z3="6.16209"
                           zFract="0.24911819"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39667"
                           xFract="0.81779316"
                           y3="5.11174"
                           yFract="0.56985543"
                           z3="6.16197"
                           zFract="0.24911196"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68163"
                           xFract="0.81830711"
                           y3="7.33925"
                           yFract="0.81817766"
                           z3="6.31242"
                           zFract="0.24877767"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97062"
                           xFract="0.64336247"
                           y3="5.77051"
                           yFract="0.64329494"
                           z3="8.20357"
                           zFract="0.34838723"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27334"
                           xFract="0.64346579"
                           y3="8.03633"
                           yFract="0.89588796"
                           z3="8.3858"
                           zFract="0.34943612"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58502"
                           xFract="0.8961211"
                           y3="5.76981"
                           yFract="0.6432169"
                           z3="8.38601"
                           zFract="0.34944649"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88433"
                           xFract="0.89590534"
                           y3="8.03544"
                           yFract="0.89578874"
                           z3="8.47757"
                           zFract="0.34623048"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.73948"
                           xFract="0.30944895"
                           y3="2.67761"
                           yFract="0.29849926"
                           z3="9.75414"
                           zFract="0.44175598"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.57334"
                           xFract="0.55603071"
                           y3="4.91089"
                           yFract="0.54746473"
                           z3="10.06051"
                           zFract="0.44140872"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.41629"
                           xFract="0.80396261"
                           y3="7.13568"
                           yFract="0.79548373"
                           z3="10.38688"
                           zFract="0.44199241"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.5">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <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="1.08125"
                           xFract="0.06979325"
                           y3="0.62533"
                           yFract="0.06971162"
                           z3="5.36247"
                           zFract="0.24867393"/>
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                           id="a10"
                           x3="2.37165"
                           xFract="0.07084749"
                           y3="2.85258"
                           yFract="0.31800487"
                           z3="5.53071"
                           zFract="0.24916316"/>
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                           id="a11"
                           x3="3.65584"
                           xFract="0.31812614"
                           y3="0.63503"
                           yFract="0.07079298"
                           z3="5.53018"
                           zFract="0.24913618"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94522"
                           xFract="0.31909678"
                           y3="2.86201"
                           yFract="0.31905612"
                           z3="5.69056"
                           zFract="0.24925821"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19885"
                           xFract="0.14190301"
                           y3="1.27222"
                           yFract="0.14182675"
                           z3="7.57357"
                           zFract="0.34862117"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50471"
                           xFract="0.14198833"
                           y3="3.54383"
                           yFract="0.39506524"
                           z3="7.75587"
                           zFract="0.34965462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8202"
                           xFract="0.39541786"
                           y3="1.2700"
                           yFract="0.14157927"
                           z3="7.75541"
                           zFract="0.34963462"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10821"
                           xFract="0.39409535"
                           y3="3.53589"
                           yFract="0.39418009"
                           z3="7.88929"
                           zFract="0.34844615"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.61962"
                           xFract="0.06728215"
                           y3="5.08916"
                           yFract="0.56733822"
                           z3="5.70425"
                           zFract="0.25000914"/>
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                           id="a26"
                           x3="4.92236"
                           xFract="0.06777889"
                           y3="7.34793"
                           yFract="0.81914531"
                           z3="5.81612"
                           zFract="0.24775229"/>
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                           x3="6.23472"
                           xFract="0.32003514"
                           y3="5.08978"
                           yFract="0.56740734"
                           z3="5.85215"
                           zFract="0.24943562"/>
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                           x3="7.50884"
                           xFract="0.31927746"
                           y3="7.32132"
                           yFract="0.81617883"
                           z3="5.99051"
                           zFract="0.24855583"/>
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                           xFract="0.1434877"
                           y3="5.80888"
                           yFract="0.64757242"
                           z3="7.81815"
                           zFract="0.34500881"/>
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                           x3="6.08533"
                           xFract="0.14254508"
                           y3="8.02596"
                           yFract="0.89473191"
                           z3="8.00793"
                           zFract="0.34660709"/>
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                           x3="7.36781"
                           xFract="0.38972507"
                           y3="5.80721"
                           yFract="0.64738625"
                           z3="8.07842"
                           zFract="0.34993561"/>
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                           x3="8.66898"
                           xFract="0.39158549"
                           y3="8.03869"
                           yFract="0.89615105"
                           z3="8.12617"
                           zFract="0.34470564"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0782"
                           xFract="0.06959783"
                           y3="0.62354"
                           yFract="0.06951208"
                           z3="5.35847"
                           zFract="0.24849713"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.07096"
                           y3="2.8532"
                           yFract="0.31807399"
                           z3="5.53551"
                           zFract="0.24938406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65733"
                           xFract="0.31820298"
                           y3="0.63624"
                           yFract="0.07092787"
                           z3="5.53502"
                           zFract="0.24935807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94214"
                           xFract="0.3188979"
                           y3="2.86023"
                           yFract="0.31885769"
                           z3="5.68358"
                           zFract="0.24894097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20286"
                           xFract="0.14215459"
                           y3="1.27467"
                           yFract="0.14209988"
                           z3="7.56534"
                           zFract="0.34821746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50113"
                           xFract="0.14218425"
                           y3="3.53407"
                           yFract="0.3939772"
                           z3="7.76063"
                           zFract="0.34990569"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80973"
                           xFract="0.39435859"
                           y3="1.27085"
                           yFract="0.14167402"
                           z3="7.76087"
                           zFract="0.34992085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11044"
                           xFract="0.39421152"
                           y3="3.53768"
                           yFract="0.39437964"
                           z3="7.89499"
                           zFract="0.34870548"/>
                     <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="3.62125"
                           xFract="0.06735531"
                           y3="5.09068"
                           yFract="0.56750767"
                           z3="5.69914"
                           zFract="0.24976096"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91969"
                           xFract="0.06746138"
                           y3="7.3490"
                           yFract="0.81926459"
                           z3="5.81831"
                           zFract="0.24786147"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23562"
                           xFract="0.32020044"
                           y3="5.08837"
                           yFract="0.56725015"
                           z3="5.85894"
                           zFract="0.24975553"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50926"
                           xFract="0.31926141"
                           y3="7.32234"
                           yFract="0.81629254"
                           z3="5.98587"
                           zFract="0.24833414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83132"
                           xFract="0.14452257"
                           y3="5.80746"
                           yFract="0.64741412"
                           z3="7.81726"
                           zFract="0.34494068"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08811"
                           xFract="0.14273884"
                           y3="8.02731"
                           yFract="0.89488241"
                           z3="8.00845"
                           zFract="0.34662133"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36545"
                           xFract="0.38994452"
                           y3="5.79915"
                           yFract="0.64648772"
                           z3="8.08243"
                           zFract="0.35014495"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67295"
                           xFract="0.39153944"
                           y3="8.04643"
                           yFract="0.8970139"
                           z3="8.13161"
                           zFract="0.34493775"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21817"
                           xFract="0.56755569"
                           y3="0.60364"
                           yFract="0.06729363"
                           z3="5.69829"
                           zFract="0.24972129"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51986"
                           xFract="0.56742561"
                           y3="2.87187"
                           yFract="0.32015531"
                           z3="5.85817"
                           zFract="0.24971533"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82314"
                           xFract="0.81931614"
                           y3="0.6045"
                           yFract="0.0673895"
                           z3="5.81941"
                           zFract="0.24791394"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08963"
                           xFract="0.81629047"
                           y3="2.8636"
                           yFract="0.31923338"
                           z3="5.98586"
                           zFract="0.24833457"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44512"
                           xFract="0.64790841"
                           y3="1.29244"
                           yFract="0.14408087"
                           z3="7.81635"
                           zFract="0.3448962"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69835"
                           xFract="0.64673347"
                           y3="3.49513"
                           yFract="0.38963617"
                           z3="8.08275"
                           zFract="0.35016191"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99417"
                           xFract="0.89512078"
                           y3="1.27786"
                           yFract="0.1424555"
                           z3="8.00785"
                           zFract="0.34659438"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30071"
                           xFract="0.89745364"
                           y3="3.51018"
                           yFract="0.39131394"
                           z3="8.13127"
                           zFract="0.34491533"/>
                     <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"
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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"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 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 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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="1.07414"
                           xFract="0.06934586"
                           y3="0.62101"
                           yFract="0.06923003"
                           z3="5.34998"
                           zFract="0.24811277"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37262"
                           xFract="0.07063195"
                           y3="2.85815"
                           yFract="0.31862581"
                           z3="5.53535"
                           zFract="0.24936984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6616"
                           xFract="0.31877733"
                           y3="0.63333"
                           yFract="0.07060346"
                           z3="5.53576"
                           zFract="0.24938549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94225"
                           xFract="0.31893407"
                           y3="2.85977"
                           yFract="0.31880641"
                           z3="5.68236"
                           zFract="0.24888389"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20054"
                           xFract="0.14202251"
                           y3="1.27301"
                           yFract="0.14191482"
                           z3="7.54763"
                           zFract="0.34739191"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49483"
                           xFract="0.14155916"
                           y3="3.53436"
                           yFract="0.39400952"
                           z3="7.75707"
                           zFract="0.34975553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80681"
                           xFract="0.39465274"
                           y3="1.26047"
                           yFract="0.14051686"
                           z3="7.75521"
                           zFract="0.34967974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10723"
                           xFract="0.39399229"
                           y3="3.53604"
                           yFract="0.39419681"
                           z3="7.89563"
                           zFract="0.34874766"/>
                     <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="3.62241"
                           xFract="0.06739803"
                           y3="5.09193"
                           yFract="0.56764702"
                           z3="5.70703"
                           zFract="0.25012753"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91394"
                           xFract="0.06687057"
                           y3="7.34963"
                           yFract="0.81933482"
                           z3="5.8276"
                           zFract="0.24831503"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23755"
                           xFract="0.32054527"
                           y3="5.08552"
                           yFract="0.56693243"
                           z3="5.86337"
                           zFract="0.24996359"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51349"
                           xFract="0.31961366"
                           y3="7.32336"
                           yFract="0.81640625"
                           z3="5.99253"
                           zFract="0.24863425"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83213"
                           xFract="0.14481133"
                           y3="5.80367"
                           yFract="0.64699161"
                           z3="7.81392"
                           zFract="0.34478719"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09828"
                           xFract="0.14360364"
                           y3="8.02944"
                           yFract="0.89511986"
                           z3="8.00675"
                           zFract="0.34650827"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36645"
                           xFract="0.38980962"
                           y3="5.80332"
                           yFract="0.64695259"
                           z3="8.07856"
                           zFract="0.34995263"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67138"
                           xFract="0.39126384"
                           y3="8.04866"
                           yFract="0.8972625"
                           z3="8.13876"
                           zFract="0.34527568"/>
                     <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="6.21954"
                           xFract="0.56767202"
                           y3="0.60393"
                           yFract="0.06732596"
                           z3="5.7066"
                           zFract="0.25010867"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51834"
                           xFract="0.56711875"
                           y3="2.87475"
                           yFract="0.32047638"
                           z3="5.86311"
                           zFract="0.24994783"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82102"
                           xFract="0.81942719"
                           y3="0.59881"
                           yFract="0.06675518"
                           z3="5.82839"
                           zFract="0.24835296"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09285"
                           xFract="0.81643958"
                           y3="2.86652"
                           yFract="0.3195589"
                           z3="5.99251"
                           zFract="0.24863395"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44165"
                           xFract="0.64750024"
                           y3="1.29375"
                           yFract="0.14422691"
                           z3="7.81263"
                           zFract="0.34472863"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70272"
                           xFract="0.64740024"
                           y3="3.49073"
                           yFract="0.38914566"
                           z3="8.07587"
                           zFract="0.34983226"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00163"
                           xFract="0.89546373"
                           y3="1.28467"
                           yFract="0.14321467"
                           z3="8.00604"
                           zFract="0.34647614"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30259"
                           xFract="0.89781085"
                           y3="3.50702"
                           yFract="0.39096167"
                           z3="8.13821"
                           zFract="0.3452424"/>
                     <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="8.8118"
                           xFract="0.56860983"
                           y3="5.09946"
                           yFract="0.56848646"
                           z3="6.01051"
                           zFract="0.24944987"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11078"
                           xFract="0.57040461"
                           y3="7.32831"
                           yFract="0.81695807"
                           z3="6.18556"
                           zFract="0.25023276"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39211"
                           xFract="0.81711859"
                           y3="5.11595"
                           yFract="0.57032476"
                           z3="6.18492"
                           zFract="0.25020017"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68637"
                           xFract="0.81861425"
                           y3="7.34197"
                           yFract="0.81848089"
                           z3="6.31348"
                           zFract="0.24880942"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97347"
                           xFract="0.64348415"
                           y3="5.77328"
                           yFract="0.64360374"
                           z3="8.21598"
                           zFract="0.34895951"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25035"
                           xFract="0.64183154"
                           y3="8.02574"
                           yFract="0.89470739"
                           z3="8.38586"
                           zFract="0.34952297"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56611"
                           xFract="0.89550042"
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                  <formula concise="Cl3Cu64">
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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="0.39405523"
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                           z3="7.7470"
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                     <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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07261"
                           xFract="0.06925072"
                           y3="0.62006"
                           yFract="0.06912413"
                           z3="5.34679"
                           zFract="0.24796836"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37241"
                           xFract="0.07050836"
                           y3="2.86001"
                           yFract="0.31883316"
                           z3="5.53528"
                           zFract="0.24936404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6632"
                           xFract="0.31899252"
                           y3="0.63224"
                           yFract="0.07048195"
                           z3="5.53604"
                           zFract="0.2493959"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94229"
                           xFract="0.31894793"
                           y3="2.85959"
                           yFract="0.31878634"
                           z3="5.68189"
                           zFract="0.24886192"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19966"
                           xFract="0.14197187"
                           y3="1.27239"
                           yFract="0.1418457"
                           z3="7.54097"
                           zFract="0.34708147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49246"
                           xFract="0.14132451"
                           y3="3.53446"
                           yFract="0.39402067"
                           z3="7.75573"
                           zFract="0.34969902"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80572"
                           xFract="0.3947645"
                           y3="1.25656"
                           yFract="0.14008098"
                           z3="7.75308"
                           zFract="0.34958899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10602"
                           xFract="0.39390976"
                           y3="3.53542"
                           yFract="0.39412769"
                           z3="7.89587"
                           zFract="0.3487635"/>
                     <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="3.62284"
                           xFract="0.06741349"
                           y3="5.0924"
                           yFract="0.56769941"
                           z3="5.7100"
                           zFract="0.25026554"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91177"
                           xFract="0.06664749"
                           y3="7.34987"
                           yFract="0.81936158"
                           z3="5.8311"
                           zFract="0.24848591"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23827"
                           xFract="0.32067484"
                           y3="5.08444"
                           yFract="0.56681204"
                           z3="5.86504"
                           zFract="0.25004206"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51508"
                           xFract="0.3197457"
                           y3="7.32375"
                           yFract="0.81644973"
                           z3="5.99504"
                           zFract="0.24874736"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83243"
                           xFract="0.14491974"
                           y3="5.80224"
                           yFract="0.64683219"
                           z3="7.81266"
                           zFract="0.3447293"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10211"
                           xFract="0.14393"
                           y3="8.03023"
                           yFract="0.89520793"
                           z3="8.00612"
                           zFract="0.3464662"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36683"
                           xFract="0.38975917"
                           y3="5.80489"
                           yFract="0.64712761"
                           z3="8.0771"
                           zFract="0.34988007"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67079"
                           xFract="0.39116016"
                           y3="8.0495"
                           yFract="0.89735615"
                           z3="8.14146"
                           zFract="0.34540328"/>
                     <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="6.22006"
                           xFract="0.56771618"
                           y3="0.60404"
                           yFract="0.06733822"
                           z3="5.70972"
                           zFract="0.25025409"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51777"
                           xFract="0.56700312"
                           y3="2.87584"
                           yFract="0.32059789"
                           z3="5.86497"
                           zFract="0.25003535"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82022"
                           xFract="0.81946869"
                           y3="0.59667"
                           yFract="0.06651661"
                           z3="5.83176"
                           zFract="0.24851774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09407"
                           xFract="0.81649698"
                           y3="2.86761"
                           yFract="0.31968041"
                           z3="5.99501"
                           zFract="0.24874648"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44035"
                           xFract="0.64734736"
                           y3="1.29424"
                           yFract="0.14428154"
                           z3="7.81122"
                           zFract="0.34466508"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70436"
                           xFract="0.64765095"
                           y3="3.48907"
                           yFract="0.38896061"
                           z3="8.07328"
                           zFract="0.34970818"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00445"
                           xFract="0.89559417"
                           y3="1.28723"
                           yFract="0.14350006"
                           z3="8.00535"
                           zFract="0.3464312"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3033"
                           xFract="0.89794556"
                           y3="3.50583"
                           yFract="0.39082901"
                           z3="8.14082"
                           zFract="0.3453654"/>
                     <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="8.81214"
                           xFract="0.56863437"
                           y3="5.09961"
                           yFract="0.56850318"
                           z3="6.00939"
                           zFract="0.24939583"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11021"
                           xFract="0.57037061"
                           y3="7.32793"
                           yFract="0.81691571"
                           z3="6.18935"
                           zFract="0.25041373"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39156"
                           xFract="0.81707986"
                           y3="5.11569"
                           yFract="0.57029578"
                           z3="6.18864"
                           zFract="0.25037759"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68723"
                           xFract="0.81867073"
                           y3="7.34245"
                           yFract="0.8185344"
                           z3="6.31526"
                           zFract="0.24889007"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97237"
                           xFract="0.64340836"
                           y3="5.77273"
                           yFract="0.64354242"
                           z3="8.21581"
                           zFract="0.34895559"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24508"
                           xFract="0.64110833"
                           y3="8.02959"
                           yFract="0.89513658"
                           z3="8.38233"
                           zFract="0.34936531"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56717"
                           xFract="0.89604991"
                           y3="5.74002"
                           yFract="0.63989592"
                           z3="8.37827"
                           zFract="0.34918281"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87998"
                           xFract="0.89564033"
                           y3="8.03264"
                           yFract="0.8954766"
                           z3="8.52827"
                           zFract="0.34863819"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.7413"
                           xFract="0.30880358"
                           y3="2.6924"
                           yFract="0.30014805"
                           z3="9.69525"
                           zFract="0.43894938"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.5730"
                           xFract="0.55530482"
                           y3="4.92337"
                           yFract="0.54885599"
                           z3="10.00198"
                           zFract="0.4386292"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.41395"
                           xFract="0.80307282"
                           y3="7.14763"
                           yFract="0.79681592"
                           z3="10.32601"
                           zFract="0.43910921"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <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"/>
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                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0720"
                           xFract="0.06921841"
                           y3="0.61958"
                           yFract="0.06907062"
                           z3="5.34347"
                           zFract="0.24781439"/>
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                           x3="2.3722"
                           xFract="0.0704603"
                           y3="2.86051"
                           yFract="0.3188889"
                           z3="5.53243"
                           zFract="0.24922943"/>
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                           id="a11"
                           x3="3.66325"
                           xFract="0.31904234"
                           y3="0.63143"
                           yFract="0.07039165"
                           z3="5.53287"
                           zFract="0.24924764"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94242"
                           xFract="0.31896217"
                           y3="2.85956"
                           yFract="0.318783"
                           z3="5.68258"
                           zFract="0.24889413"/>
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                           id="a13"
                           x3="2.19933"
                           xFract="0.14196607"
                           y3="1.27192"
                           yFract="0.14179331"
                           z3="7.53613"
                           zFract="0.346855"/>
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                           id="a14"
                           x3="3.49306"
                           xFract="0.14150968"
                           y3="3.53217"
                           yFract="0.39376538"
                           z3="7.75365"
                           zFract="0.34960304"/>
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                           id="a15"
                           x3="4.80471"
                           xFract="0.39462467"
                           y3="1.25732"
                           yFract="0.1401657"
                           z3="7.75077"
                           zFract="0.34948172"/>
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                           id="a16"
                           x3="6.10514"
                           xFract="0.39388578"
                           y3="3.53432"
                           yFract="0.39400507"
                           z3="7.89456"
                           zFract="0.34870611"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62416"
                           xFract="0.06756386"
                           y3="5.09199"
                           yFract="0.56765371"
                           z3="5.70813"
                           zFract="0.25017425"/>
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                           x3="4.91206"
                           xFract="0.06668607"
                           y3="7.34968"
                           yFract="0.8193404"
                           z3="5.83282"
                           zFract="0.24856649"/>
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                           x3="6.23874"
                           xFract="0.32067196"
                           y3="5.08531"
                           yFract="0.56690902"
                           z3="5.86317"
                           zFract="0.24995108"/>
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                           x3="7.5155"
                           xFract="0.31979574"
                           y3="7.32358"
                           yFract="0.81643078"
                           z3="5.99538"
                           zFract="0.24876246"/>
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                           x3="4.83152"
                           xFract="0.144814"
                           y3="5.80256"
                           yFract="0.64686787"
                           z3="7.81445"
                           zFract="0.34481579"/>
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                           x3="6.10247"
                           xFract="0.14392259"
                           y3="8.03099"
                           yFract="0.89529266"
                           z3="8.00556"
                           zFract="0.34643749"/>
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                           x3="7.3670"
                           xFract="0.3896701"
                           y3="5.80679"
                           yFract="0.64733942"
                           z3="8.07435"
                           zFract="0.34974675"/>
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                           x3="8.66816"
                           xFract="0.39098368"
                           y3="8.0481"
                           yFract="0.89720007"
                           z3="8.14438"
                           zFract="0.34555089"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
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                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           yFract="0.24343384"
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07081"
                           xFract="0.06915614"
                           y3="0.61863"
                           yFract="0.06896471"
                           z3="5.3370"
                           zFract="0.24751435"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3718"
                           xFract="0.07036777"
                           y3="2.86148"
                           yFract="0.31899704"
                           z3="5.52688"
                           zFract="0.24896728"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66333"
                           xFract="0.3191367"
                           y3="0.62987"
                           yFract="0.07021774"
                           z3="5.52669"
                           zFract="0.24895863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94268"
                           xFract="0.31899063"
                           y3="2.8595"
                           yFract="0.31877631"
                           z3="5.68393"
                           zFract="0.24895713"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19869"
                           xFract="0.14195474"
                           y3="1.27101"
                           yFract="0.14169186"
                           z3="7.52672"
                           zFract="0.34641469"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49422"
                           xFract="0.14186948"
                           y3="3.52771"
                           yFract="0.39326818"
                           z3="7.74961"
                           zFract="0.34941666"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80274"
                           xFract="0.39435205"
                           y3="1.2588"
                           yFract="0.14033069"
                           z3="7.74627"
                           zFract="0.34927276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10343"
                           xFract="0.39383876"
                           y3="3.53219"
                           yFract="0.39376761"
                           z3="7.89201"
                           zFract="0.34859437"/>
                     <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="3.62674"
                           xFract="0.06785823"
                           y3="5.09118"
                           yFract="0.56756341"
                           z3="5.70449"
                           zFract="0.24999653"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.0667613"
                           y3="7.3493"
                           yFract="0.81929803"
                           z3="5.83615"
                           zFract="0.24872252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23964"
                           xFract="0.32066511"
                           y3="5.0870"
                           yFract="0.56709742"
                           z3="5.85952"
                           zFract="0.24977356"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51631"
                           xFract="0.31989236"
                           y3="7.32325"
                           yFract="0.81639399"
                           z3="5.99604"
                           zFract="0.24879179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82975"
                           xFract="0.14460903"
                           y3="5.80317"
                           yFract="0.64693587"
                           z3="7.81793"
                           zFract="0.34498396"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.10316"
                           xFract="0.1439071"
                           y3="8.03247"
                           yFract="0.89545765"
                           z3="8.00446"
                           zFract="0.34638116"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36732"
                           xFract="0.38949667"
                           y3="5.81047"
                           yFract="0.64774967"
                           z3="8.0690"
                           zFract="0.34948743"/>
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                           id="a32"
                           x3="8.66305"
                           xFract="0.39064077"
                           y3="8.04538"
                           yFract="0.89689685"
                           z3="8.15007"
                           zFract="0.34583846"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22201"
                           xFract="0.56779194"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.70447"
                           zFract="0.24999754"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56731268"
                           y3="2.8746"
                           yFract="0.32045965"
                           z3="5.85858"
                           zFract="0.24972895"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82031"
                           xFract="0.81943741"
                           y3="0.59739"
                           yFract="0.06659688"
                           z3="5.83622"
                           zFract="0.24872657"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09523"
                           xFract="0.81657135"
                           y3="2.86829"
                           yFract="0.31975622"
                           z3="5.99503"
                           zFract="0.24874294"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43905"
                           xFract="0.64740107"
                           y3="1.29101"
                           yFract="0.14392146"
                           z3="7.8163"
                           zFract="0.34491375"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71006"
                           xFract="0.64839407"
                           y3="3.48561"
                           yFract="0.38857489"
                           z3="8.06347"
                           zFract="0.34923497"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00797"
                           xFract="0.89603605"
                           y3="1.2854"
                           yFract="0.14329605"
                           z3="8.00359"
                           zFract="0.34634111"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29638"
                           xFract="0.89761094"
                           y3="3.49981"
                           yFract="0.3901579"
                           z3="8.14887"
                           zFract="0.34577497"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
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                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 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 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 a58" order="S"/>
                     <bond atomRefs2="a53 a60" 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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="1.07022"
                           xFract="0.06912853"
                           y3="0.6181"
                           yFract="0.06890563"
                           z3="5.33441"
                           zFract="0.24739482"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36987"
                           xFract="0.07016343"
                           y3="2.8618"
                           yFract="0.31903271"
                           z3="5.52547"
                           zFract="0.24890584"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66245"
                           xFract="0.31921267"
                           y3="0.62697"
                           yFract="0.06989445"
                           z3="5.52476"
                           zFract="0.24887502"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94355"
                           xFract="0.31908139"
                           y3="2.85938"
                           yFract="0.31876293"
                           z3="5.68178"
                           zFract="0.24885345"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20062"
                           xFract="0.14214297"
                           y3="1.27098"
                           yFract="0.14168852"
                           z3="7.51955"
                           zFract="0.34607111"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4916"
                           xFract="0.14171839"
                           y3="3.52587"
                           yFract="0.39306306"
                           z3="7.74371"
                           zFract="0.34914911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80102"
                           xFract="0.39423743"
                           y3="1.25787"
                           yFract="0.14022702"
                           z3="7.74045"
                           zFract="0.34900486"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10763"
                           xFract="0.39419311"
                           y3="3.53312"
                           yFract="0.39387129"
                           z3="7.88617"
                           zFract="0.34830535"/>
                     <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="3.62793"
                           xFract="0.06799214"
                           y3="5.09084"
                           yFract="0.56752551"
                           z3="5.70171"
                           zFract="0.24986259"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91146"
                           xFract="0.06665195"
                           y3="7.34925"
                           yFract="0.81929246"
                           z3="5.83788"
                           zFract="0.24880752"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23907"
                           xFract="0.32054837"
                           y3="5.08811"
                           yFract="0.56722117"
                           z3="5.85799"
                           zFract="0.24970121"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51653"
                           xFract="0.31982978"
                           y3="7.32476"
                           yFract="0.81656232"
                           z3="5.99271"
                           zFract="0.24863163"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82992"
                           xFract="0.14467267"
                           y3="5.80232"
                           yFract="0.64684111"
                           z3="7.81891"
                           zFract="0.3450311"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09892"
                           xFract="0.14343561"
                           y3="8.03358"
                           yFract="0.89558139"
                           z3="8.00352"
                           zFract="0.34634722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36638"
                           xFract="0.3895513"
                           y3="5.80785"
                           yFract="0.64745759"
                           z3="8.06529"
                           zFract="0.34931959"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66298"
                           xFract="0.39061956"
                           y3="8.04564"
                           yFract="0.89692583"
                           z3="8.15026"
                           zFract="0.34584718"/>
                     <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="6.22277"
                           xFract="0.56785042"
                           y3="0.60634"
                           yFract="0.06759462"
                           z3="5.70131"
                           zFract="0.2498459"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52044"
                           xFract="0.56741337"
                           y3="2.8731"
                           yFract="0.32029243"
                           z3="5.85632"
                           zFract="0.24962438"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82018"
                           xFract="0.81948759"
                           y3="0.59626"
                           yFract="0.06647091"
                           z3="5.83799"
                           zFract="0.24881228"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09711"
                           xFract="0.8168236"
                           y3="2.86702"
                           yFract="0.31961464"
                           z3="5.99136"
                           zFract="0.2485666"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4390"
                           xFract="0.64744177"
                           y3="1.29019"
                           yFract="0.14383004"
                           z3="7.8177"
                           zFract="0.34498127"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70823"
                           xFract="0.64814665"
                           y3="3.48688"
                           yFract="0.38871647"
                           z3="8.06029"
                           zFract="0.3490882"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00671"
                           xFract="0.89619302"
                           y3="1.28038"
                           yFract="0.14273643"
                           z3="8.00291"
                           zFract="0.34632107"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29682"
                           xFract="0.89769679"
                           y3="3.49903"
                           yFract="0.39007095"
                           z3="8.14917"
                           zFract="0.34578915"/>
                     <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="8.81429"
                           xFract="0.56877834"
                           y3="5.10076"
                           yFract="0.56863139"
                           z3="6.00625"
                           zFract="0.24923966"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10928"
                           xFract="0.57020075"
                           y3="7.32937"
                           yFract="0.81707624"
                           z3="6.18528"
                           zFract="0.25022211"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39135"
                           xFract="0.81720338"
                           y3="5.1131"
                           yFract="0.57000705"
                           z3="6.18361"
                           zFract="0.25014536"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68772"
                           xFract="0.81875086"
                           y3="7.34186"
                           yFract="0.81846863"
                           z3="6.32351"
                           zFract="0.24927862"/>
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                  <formula concise="Cl3Cu64">
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           yFract="0.31898366"
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                           zFract="0.24887971"/>
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                           yFract="0.31871388"
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                           yFract="0.39303854"
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                           yFract="0.14037863"
                           z3="7.7393"
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                           z3="1.74864"
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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="1.06879"
                           xFract="0.06903584"
                           y3="0.61728"
                           yFract="0.06881421"
                           z3="5.33505"
                           zFract="0.24743049"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36881"
                           xFract="0.07013982"
                           y3="2.86038"
                           yFract="0.31887441"
                           z3="5.52356"
                           zFract="0.24882121"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66185"
                           xFract="0.31924741"
                           y3="0.6253"
                           yFract="0.06970828"
                           z3="5.52289"
                           zFract="0.24879137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94289"
                           xFract="0.31909645"
                           y3="2.85796"
                           yFract="0.31860463"
                           z3="5.67529"
                           zFract="0.24855172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20099"
                           xFract="0.14225092"
                           y3="1.26968"
                           yFract="0.14154359"
                           z3="7.51523"
                           zFract="0.34586853"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49385"
                           xFract="0.14197476"
                           y3="3.52517"
                           yFract="0.39298503"
                           z3="7.73955"
                           zFract="0.34894764"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80158"
                           xFract="0.39404778"
                           y3="1.26226"
                           yFract="0.14071641"
                           z3="7.73673"
                           zFract="0.34882052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10769"
                           xFract="0.39434329"
                           y3="3.53052"
                           yFract="0.39358144"
                           z3="7.88218"
                           zFract="0.34812139"/>
                     <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="3.62902"
                           xFract="0.06807752"
                           y3="5.0912"
                           yFract="0.56756564"
                           z3="5.70052"
                           zFract="0.24980274"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90944"
                           xFract="0.06651388"
                           y3="7.34822"
                           yFract="0.81917764"
                           z3="5.83699"
                           zFract="0.2487731"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23819"
                           xFract="0.32041055"
                           y3="5.08906"
                           yFract="0.56732707"
                           z3="5.85615"
                           zFract="0.24961541"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51444"
                           xFract="0.31955556"
                           y3="7.32606"
                           yFract="0.81670725"
                           z3="5.99031"
                           zFract="0.24852233"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82922"
                           xFract="0.14484823"
                           y3="5.79794"
                           yFract="0.64635283"
                           z3="7.81655"
                           zFract="0.34492916"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09885"
                           xFract="0.14356267"
                           y3="8.03117"
                           yFract="0.89531272"
                           z3="8.00209"
                           zFract="0.34628402"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36553"
                           xFract="0.3895852"
                           y3="5.80576"
                           yFract="0.6472246"
                           z3="8.06074"
                           zFract="0.34911101"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66281"
                           xFract="0.39066977"
                           y3="8.04444"
                           yFract="0.89679206"
                           z3="8.14396"
                           zFract="0.34555263"/>
                     <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="6.22421"
                           xFract="0.5680146"
                           y3="0.60589"
                           yFract="0.06754446"
                           z3="5.69966"
                           zFract="0.2497647"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52148"
                           xFract="0.56762219"
                           y3="2.87115"
                           yFract="0.32007505"
                           z3="5.85599"
                           zFract="0.24960907"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81907"
                           xFract="0.8194797"
                           y3="0.59447"
                           yFract="0.06627136"
                           z3="5.83707"
                           zFract="0.2487751"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09746"
                           xFract="0.81702514"
                           y3="2.8640"
                           yFract="0.31927797"
                           z3="5.98936"
                           zFract="0.24847633"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43712"
                           xFract="0.6472145"
                           y3="1.29101"
                           yFract="0.14392146"
                           z3="7.81572"
                           zFract="0.34489197"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70597"
                           xFract="0.64786155"
                           y3="3.48808"
                           yFract="0.38885024"
                           z3="8.0576"
                           zFract="0.34896588"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00423"
                           xFract="0.89587443"
                           y3="1.2818"
                           yFract="0.14289473"
                           z3="8.00231"
                           zFract="0.34629757"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29556"
                           xFract="0.89763441"
                           y3="3.49796"
                           yFract="0.38995166"
                           z3="8.14333"
                           zFract="0.34551922"/>
                     <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="8.81404"
                           xFract="0.56879638"
                           y3="5.1000"
                           yFract="0.56854666"
                           z3="6.00318"
                           zFract="0.2490969"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11038"
                           xFract="0.57035483"
                           y3="7.32851"
                           yFract="0.81698037"
                           z3="6.18396"
                           zFract="0.25015814"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39244"
                           xFract="0.81727599"
                           y3="5.11369"
                           yFract="0.57007282"
                           z3="6.1826"
                           zFract="0.25009361"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69053"
                           xFract="0.81902138"
                           y3="7.34188"
                           yFract="0.81847085"
                           z3="6.32144"
                           zFract="0.24917288"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97421"
                           xFract="0.64385943"
                           y3="5.76781"
                           yFract="0.64299394"
                           z3="8.2088"
                           zFract="0.34862798"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24381"
                           xFract="0.64120602"
                           y3="8.02562"
                           yFract="0.89469401"
                           z3="8.36935"
                           zFract="0.34876361"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56783"
                           xFract="0.89610593"
                           y3="5.74016"
                           yFract="0.63991153"
                           z3="8.36777"
                           zFract="0.3486856"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88226"
                           xFract="0.89602954"
                           y3="8.0296"
                           yFract="0.8951377"
                           z3="8.55103"
                           zFract="0.34970982"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.7342"
                           xFract="0.30684226"
                           y3="2.71536"
                           yFract="0.30270762"
                           z3="9.68499"
                           zFract="0.43844777"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.56614"
                           xFract="0.55347888"
                           y3="4.94431"
                           yFract="0.55119038"
                           z3="9.99397"
                           zFract="0.43823635"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.4167"
                           xFract="0.80210586"
                           y3="7.16983"
                           yFract="0.79929077"
                           z3="10.31478"
                           zFract="0.43853471"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" 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 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
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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"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06779"
                           xFract="0.06897583"
                           y3="0.61662"
                           yFract="0.06874064"
                           z3="5.33503"
                           zFract="0.24743353"/>
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                           x3="2.36964"
                           xFract="0.07023061"
                           y3="2.86019"
                           yFract="0.31885323"
                           z3="5.5222"
                           zFract="0.24875501"/>
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                           x3="3.66247"
                           xFract="0.3192979"
                           y3="0.62547"
                           yFract="0.06972723"
                           z3="5.52163"
                           zFract="0.24872989"/>
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                           x3="4.94273"
                           xFract="0.31910819"
                           y3="2.85747"
                           yFract="0.31855001"
                           z3="5.67341"
                           zFract="0.24846436"/>
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                           x3="2.20027"
                           xFract="0.14222131"
                           y3="1.26896"
                           yFract="0.14146333"
                           z3="7.51508"
                           zFract="0.34586474"/>
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                           x3="3.4924"
                           xFract="0.14177074"
                           y3="3.52632"
                           yFract="0.39311323"
                           z3="7.73703"
                           zFract="0.34883109"/>
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                           x3="4.80204"
                           xFract="0.39414556"
                           y3="1.2613"
                           yFract="0.14060939"
                           z3="7.73442"
                           zFract="0.34871188"/>
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                           x3="6.1079"
                           xFract="0.39439802"
                           y3="3.5299"
                           yFract="0.39351233"
                           z3="7.8795"
                           zFract="0.34799546"/>
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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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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06807758"
                           y3="5.09005"
                           yFract="0.56743744"
                           z3="5.69952"
                           zFract="0.24975941"/>
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                           x3="4.90991"
                           xFract="0.06656987"
                           y3="7.34803"
                           yFract="0.81915646"
                           z3="5.8370"
                           zFract="0.24877253"/>
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                           xFract="0.32053436"
                           y3="5.08784"
                           yFract="0.56719107"
                           z3="5.85521"
                           zFract="0.24957145"/>
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                           xFract="0.3195482"
                           y3="7.32527"
                           yFract="0.81661918"
                           z3="5.98935"
                           zFract="0.24847991"/>
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                           x3="4.82868"
                           xFract="0.14484934"
                           y3="5.79698"
                           yFract="0.64624581"
                           z3="7.81546"
                           zFract="0.34488093"/>
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                           x3="6.09812"
                           xFract="0.14356096"
                           y3="8.02993"
                           yFract="0.89517449"
                           z3="8.00129"
                           zFract="0.34625048"/>
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                           x3="7.36561"
                           xFract="0.38960959"
                           y3="5.80546"
                           yFract="0.64719116"
                           z3="8.05855"
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                           xFract="0.39072853"
                           y3="8.0442"
                           yFract="0.8967653"
                           z3="8.14173"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
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                           yFract="0.16843362"
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                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
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                           z3="1.43209"
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                           zFract="0.05000399"/>
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
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                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
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                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           y3="0.61633"
                           yFract="0.06870831"
                           z3="5.33503"
                           zFract="0.24743529"/>
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                           y3="2.86011"
                           yFract="0.31884431"
                           z3="5.5216"
                           zFract="0.24872579"/>
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                           x3="3.66274"
                           xFract="0.31931956"
                           y3="0.62555"
                           yFract="0.06973615"
                           z3="5.52107"
                           zFract="0.24870257"/>
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                           xFract="0.31911309"
                           y3="2.85726"
                           yFract="0.31852659"
                           z3="5.67259"
                           zFract="0.24842625"/>
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                           y3="1.26864"
                           yFract="0.14142765"
                           z3="7.51502"
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                           xFract="0.14168207"
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                           z3="7.73592"
                           zFract="0.34877974"/>
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                           xFract="0.39418918"
                           y3="1.26088"
                           yFract="0.14056257"
                           z3="7.73341"
                           zFract="0.34866436"/>
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                           xFract="0.39442268"
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                           yFract="0.39348223"
                           z3="7.87832"
                           zFract="0.34793998"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.62807"
                           xFract="0.06807731"
                           y3="5.08955"
                           yFract="0.5673817"
                           z3="5.69909"
                           zFract="0.24974081"/>
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                           xFract="0.06659364"
                           y3="7.34795"
                           yFract="0.81914754"
                           z3="5.8370"
                           zFract="0.24877209"/>
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                           xFract="0.32058948"
                           y3="5.0873"
                           yFract="0.56713087"
                           z3="5.85479"
                           zFract="0.2495518"/>
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                           xFract="0.31954443"
                           y3="7.32492"
                           yFract="0.81658016"
                           z3="5.98893"
                           zFract="0.24846139"/>
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                           xFract="0.14485043"
                           y3="5.79656"
                           yFract="0.64619899"
                           z3="7.81499"
                           zFract="0.34486013"/>
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                           y3="8.02939"
                           yFract="0.89511429"
                           z3="8.00094"
                           zFract="0.3462358"/>
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                           xFract="0.38962067"
                           y3="5.80533"
                           yFract="0.64717666"
                           z3="8.05759"
                           zFract="0.34896286"/>
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                           xFract="0.39075341"
                           y3="8.0441"
                           yFract="0.89675416"
                           z3="8.14075"
                           zFract="0.34539992"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
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                           zFract="0.0500038"/>
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                           xFract="0.91843449"
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                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="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="a64 a67" order="S"/>
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                  <formula concise="Cl3Cu64">
                     <atomArray count="3 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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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                           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"
                           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="1.06833"
                           xFract="0.06901969"
                           y3="0.61677"
                           yFract="0.06875736"
                           z3="5.33475"
                           zFract="0.24741852"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3697"
                           xFract="0.07028028"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.52108"
                           zFract="0.24870335"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6620"
                           xFract="0.31924248"
                           y3="0.62565"
                           yFract="0.0697473"
                           z3="5.52088"
                           zFract="0.24869558"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94312"
                           xFract="0.31914256"
                           y3="2.85753"
                           yFract="0.31855669"
                           z3="5.67365"
                           zFract="0.24847445"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19949"
                           xFract="0.14217479"
                           y3="1.26844"
                           yFract="0.14140536"
                           z3="7.51554"
                           zFract="0.34588954"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49072"
                           xFract="0.14158113"
                           y3="3.52681"
                           yFract="0.39316785"
                           z3="7.73572"
                           zFract="0.34877335"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80187"
                           xFract="0.39420298"
                           y3="1.25997"
                           yFract="0.14046112"
                           z3="7.73366"
                           zFract="0.34867876"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1075"
                           xFract="0.39438434"
                           y3="3.52945"
                           yFract="0.39346216"
                           z3="7.87802"
                           zFract="0.34792758"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.62755"
                           xFract="0.06800983"
                           y3="5.08986"
                           yFract="0.56741626"
                           z3="5.69871"
                           zFract="0.24972388"/>
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                           id="a26"
                           x3="4.90999"
                           xFract="0.06661925"
                           y3="7.34728"
                           yFract="0.81907285"
                           z3="5.83702"
                           zFract="0.2487745"/>
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                           id="a27"
                           x3="6.23859"
                           xFract="0.32057139"
                           y3="5.08686"
                           yFract="0.56708182"
                           z3="5.85414"
                           zFract="0.24952316"/>
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                           id="a28"
                           x3="7.51426"
                           xFract="0.31963701"
                           y3="7.32428"
                           yFract="0.81650881"
                           z3="5.98883"
                           zFract="0.24845604"/>
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                           id="a29"
                           x3="4.82809"
                           xFract="0.1447812"
                           y3="5.79718"
                           yFract="0.6462681"
                           z3="7.81452"
                           zFract="0.34483798"/>
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                           x3="6.0972"
                           xFract="0.14350535"
                           y3="8.02933"
                           yFract="0.8951076"
                           z3="8.00086"
                           zFract="0.34623386"/>
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                           id="a31"
                           x3="7.36574"
                           xFract="0.38961605"
                           y3="5.80557"
                           yFract="0.64720342"
                           z3="8.05763"
                           zFract="0.34896408"/>
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                           id="a32"
                           x3="8.66373"
                           xFract="0.39077591"
                           y3="8.04413"
                           yFract="0.8967575"
                           z3="8.14053"
                           zFract="0.34538877"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           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="6.22308"
                           xFract="0.56795479"
                           y3="0.6050"
                           yFract="0.06744524"
                           z3="5.69849"
                           zFract="0.24971428"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52084"
                           xFract="0.56754311"
                           y3="2.87146"
                           yFract="0.32010961"
                           z3="5.85409"
                           zFract="0.24952082"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81894"
                           xFract="0.81950211"
                           y3="0.59384"
                           yFract="0.06620113"
                           z3="5.83667"
                           zFract="0.24875766"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09605"
                           xFract="0.81687163"
                           y3="2.86431"
                           yFract="0.31931253"
                           z3="5.98884"
                           zFract="0.24845537"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43676"
                           xFract="0.64726578"
                           y3="1.28946"
                           yFract="0.14374866"
                           z3="7.81414"
                           zFract="0.3448211"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70645"
                           xFract="0.64791239"
                           y3="3.4880"
                           yFract="0.38884132"
                           z3="8.05696"
                           zFract="0.34893445"/>
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                           x3="10.00308"
                           xFract="0.89579881"
                           y3="1.28116"
                           yFract="0.14282338"
                           z3="8.00115"
                           zFract="0.34624726"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29583"
                           xFract="0.8976694"
                           y3="3.4978"
                           yFract="0.38993383"
                           z3="8.14012"
                           zFract="0.34536736"/>
                     <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"/>
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                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
                           x3="8.81418"
                           xFract="0.56884101"
                           y3="5.09944"
                           yFract="0.56848423"
                           z3="6.00205"
                           zFract="0.24904415"/>
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                           id="a58"
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                           xFract="0.57041438"
                           y3="7.32702"
                           yFract="0.81681427"
                           z3="6.18073"
                           zFract="0.25000903"/>
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                           id="a59"
                           x3="11.39195"
                           xFract="0.81725639"
                           y3="5.11319"
                           yFract="0.57001708"
                           z3="6.18059"
                           zFract="0.25000109"/>
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                           id="a60"
                           x3="12.68862"
                           xFract="0.81889672"
                           y3="7.3408"
                           yFract="0.81835046"
                           z3="6.31981"
                           zFract="0.24910334"/>
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                           id="a61"
                           x3="9.97383"
                           xFract="0.64389323"
                           y3="5.76654"
                           yFract="0.64285237"
                           z3="8.20644"
                           zFract="0.34851992"/>
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                           id="a62"
                           x3="11.2432"
                           xFract="0.64114483"
                           y3="8.02566"
                           yFract="0.89469847"
                           z3="8.3692"
                           zFract="0.34875823"/>
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                           id="a63"
                           x3="12.56665"
                           xFract="0.89592523"
                           y3="5.74136"
                           yFract="0.64004531"
                           z3="8.36933"
                           zFract="0.34876056"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88187"
                           xFract="0.89603183"
                           y3="8.02888"
                           yFract="0.89505743"
                           z3="8.54936"
                           zFract="0.34963341"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="4.73101"
                           xFract="0.30620183"
                           y3="2.72134"
                           yFract="0.30337427"
                           z3="9.68245"
                           zFract="0.43832723"/>
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                           x3="8.5642"
                           xFract="0.5529365"
                           y3="4.9507"
                           yFract="0.55190274"
                           z3="9.99233"
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                           xFract="0.8016293"
                           y3="7.17735"
                           yFract="0.80012909"
                           z3="10.31422"
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                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
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               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.89718300</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.88540224</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-91.89325608</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5264</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1140852E-03</array>
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            <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>
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                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
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                  <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"/>
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                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06833"
                        xFract="0.06901969"
                        y3="0.61677"
                        yFract="0.06875736"
                        z3="5.33475"
                        zFract="0.24741852"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3697"
                        xFract="0.07028028"
                        y3="2.8594"
                        yFract="0.31876516"
                        z3="5.52108"
                        zFract="0.24870335"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6620"
                        xFract="0.31924248"
                        y3="0.62565"
                        yFract="0.0697473"
                        z3="5.52088"
                        zFract="0.24869558"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94312"
                        xFract="0.31914256"
                        y3="2.85753"
                        yFract="0.31855669"
                        z3="5.67365"
                        zFract="0.24847445"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.19949"
                        xFract="0.14217479"
                        y3="1.26844"
                        yFract="0.14140536"
                        z3="7.51554"
                        zFract="0.34588954"/>
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                        id="a14"
                        x3="3.49072"
                        xFract="0.14158113"
                        y3="3.52681"
                        yFract="0.39316785"
                        z3="7.73572"
                        zFract="0.34877335"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80187"
                        xFract="0.39420298"
                        y3="1.25997"
                        yFract="0.14046112"
                        z3="7.73366"
                        zFract="0.34867876"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.1075"
                        xFract="0.39438434"
                        y3="3.52945"
                        yFract="0.39346216"
                        z3="7.87802"
                        zFract="0.34792758"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.1870"
                        xFract="0.16843382"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
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                        id="a18"
                        x3="6.47529"
                        xFract="0.16843391"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77327"
                        xFract="0.4184344"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
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                        id="a20"
                        x3="9.06156"
                        xFract="0.41843449"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <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"
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                        z3="3.96452"
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                        id="a24"
                        x3="10.22391"
                        xFract="0.49343285"
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                        z3="4.1228"
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                        id="a25"
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                        y3="5.08986"
                        yFract="0.56741626"
                        z3="5.69871"
                        zFract="0.24972388"/>
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                        x3="4.90999"
                        xFract="0.06661925"
                        y3="7.34728"
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                        z3="5.83702"
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                        xFract="0.32057139"
                        y3="5.08686"
                        yFract="0.56708182"
                        z3="5.85414"
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                        id="a28"
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                        xFract="0.31963701"
                        y3="7.32428"
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                        z3="5.98883"
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                        id="a29"
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                        xFract="0.1447812"
                        y3="5.79718"
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                        z3="7.81452"
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                        id="a30"
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                        xFract="0.14350535"
                        y3="8.02933"
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                        zFract="0.34623386"/>
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                        xFract="0.38961605"
                        y3="5.80557"
                        yFract="0.64720342"
                        z3="8.05763"
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                        xFract="0.39077591"
                        y3="8.04413"
                        yFract="0.8967575"
                        z3="8.14053"
                        zFract="0.34538877"/>
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                        xFract="0.66843382"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
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                        id="a34"
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                        xFract="0.66843391"
                        y3="3.75345"
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                        z3="1.74864"
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                        id="a35"
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                        y3="1.51089"
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                        z3="1.74864"
                        zFract="0.0500038"/>
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                        z3="1.90692"
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                        zFract="0.1500039"/>
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                        z3="3.96452"
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                        z3="2.0652"
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                        y3="8.23857"
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                        z3="2.22348"
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                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
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                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
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                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
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                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
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                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
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                  <bond atomRefs2="a59 a63" order="S"/>
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                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
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                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
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                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
               </bondArray>
               <formula concise="Cl3Cu64">
                  <atomArray count="3 64" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4173.302999999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
