<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-05T14:37:17.000</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="3.43885873"
                        xFract="0.22268908"
                        y3="1.97594796"
                        yFract="0.22027816"
                        z3="9.56973699"
                        zFract="0.43798626"/>
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                        x3="11.11729506"
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                        y3="6.43467285"
                        yFract="0.71733564"
                        z3="10.20373193"
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                        id="a68"
                        x3="6.07356215"
                        xFract="0.219099"
                        y3="6.62689837"
                        yFract="0.73876489"
                        z3="9.06862549"
                        zFract="0.39898899"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a42" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
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                  <bond atomRefs2="a10 a14" order="S"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                        xFract="0.81591797"
                        y3="2.86416261"
                        yFract="0.3192961"
                        z3="6.00209642"
                        zFract="0.24910936"/>
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                        y3="1.26365811"
                        yFract="0.14087227"
                        z3="7.81962546"
                        zFract="0.34513875"/>
                  <atom elementType="Cu"
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                        yFract="0.38907847"
                        z3="8.06891725"
                        zFract="0.34943756"/>
                  <atom elementType="Cu"
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                        yFract="0.14200474"
                        z3="8.00662068"
                        zFract="0.3465682"/>
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                        yFract="0.3915705"
                        z3="8.11358691"
                        zFract="0.34417027"/>
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                        yFract="0.668434"
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                        zFract="0.050004"/>
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                        zFract="0.050004"/>
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                        z3="4.28107303"
                        zFract="0.150004"/>
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                        yFract="0.7434335"
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                        zFract="0.150004"/>
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                        zFract="0.150004"/>
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                        z3="6.15677167"
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                        yFract="0.56963969"
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                        z3="9.87616568"
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                  <bond atomRefs2="a55 a60" order="S"/>
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                  <bond atomRefs2="a61 a63" order="S"/>
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                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
               </bondArray>
               <formula concise="HCl3Cu64">
                  <atomArray count="1 3 64" elementType="H Cl Cu"/>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <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>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
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               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
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               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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"/>
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                           id="a9"
                           x3="1.08872"
                           xFract="0.07027211"
                           y3="0.62971"
                           yFract="0.07019991"
                           z3="5.37223"
                           zFract="0.24910524"/>
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                           id="a10"
                           x3="2.36792"
                           xFract="0.07057245"
                           y3="2.85104"
                           yFract="0.31783319"
                           z3="5.51899"
                           zFract="0.24862391"/>
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                           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"/>
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                           id="a15"
                           x3="4.8458"
                           xFract="0.39800798"
                           y3="1.26792"
                           yFract="0.14134739"
                           z3="7.74205"
                           zFract="0.34893431"/>
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                           id="a16"
                           x3="6.10278"
                           xFract="0.39381369"
                           y3="3.53151"
                           yFract="0.39369181"
                           z3="7.87535"
                           zFract="0.34781187"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"
                           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"
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08863"
                           xFract="0.07031728"
                           y3="0.62874"
                           yFract="0.07009177"
                           z3="5.37311"
                           zFract="0.24914862"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36793"
                           xFract="0.07056231"
                           y3="2.85124"
                           yFract="0.31785549"
                           z3="5.51877"
                           zFract="0.24861317"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65197"
                           xFract="0.31792586"
                           y3="0.6319"
                           yFract="0.07044405"
                           z3="5.51861"
                           zFract="0.24860706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9527"
                           xFract="0.31957827"
                           y3="2.86636"
                           yFract="0.31954106"
                           z3="5.70772"
                           zFract="0.25003845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18902"
                           xFract="0.14127599"
                           y3="1.2664"
                           yFract="0.14117794"
                           z3="7.59348"
                           zFract="0.349598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51347"
                           xFract="0.14150736"
                           y3="3.56774"
                           yFract="0.39773072"
                           z3="7.74411"
                           zFract="0.34903494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84576"
                           xFract="0.39800245"
                           y3="1.26795"
                           yFract="0.14135073"
                           z3="7.74211"
                           zFract="0.3489372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1030"
                           xFract="0.3938705"
                           y3="3.53087"
                           yFract="0.39362046"
                           z3="7.87538"
                           zFract="0.34781372"/>
                     <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="3.61614"
                           xFract="0.06713068"
                           y3="5.08583"
                           yFract="0.56696699"
                           z3="5.7174"
                           zFract="0.25064476"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92838"
                           xFract="0.06848687"
                           y3="7.34566"
                           yFract="0.81889225"
                           z3="5.8090"
                           zFract="0.24740301"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2325"
                           xFract="0.31965007"
                           y3="5.09285"
                           yFract="0.56774958"
                           z3="5.8345"
                           zFract="0.24860471"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50844"
                           xFract="0.31935541"
                           y3="7.31922"
                           yFract="0.81594472"
                           z3="6.00019"
                           zFract="0.2490169"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79876"
                           xFract="0.14105254"
                           y3="5.81327"
                           yFract="0.64806181"
                           z3="7.82385"
                           zFract="0.34533564"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07849"
                           xFract="0.1421721"
                           y3="8.02077"
                           yFract="0.89415333"
                           z3="8.01032"
                           zFract="0.34674818"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37231"
                           xFract="0.38900279"
                           y3="5.82805"
                           yFract="0.64970948"
                           z3="8.07124"
                           zFract="0.34954929"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66032"
                           xFract="0.39177015"
                           y3="8.02029"
                           yFract="0.89409982"
                           z3="8.11261"
                           zFract="0.34412201"/>
                     <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="6.21134"
                           xFract="0.56701209"
                           y3="0.60154"
                           yFract="0.06705952"
                           z3="5.71631"
                           zFract="0.25059414"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52095"
                           xFract="0.56783418"
                           y3="2.86641"
                           yFract="0.31954663"
                           z3="5.83568"
                           zFract="0.24866091"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82494"
                           xFract="0.81894927"
                           y3="0.61424"
                           yFract="0.06847531"
                           z3="5.81096"
                           zFract="0.24749407"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08607"
                           xFract="0.81590525"
                           y3="2.86434"
                           yFract="0.31931587"
                           z3="6.00182"
                           zFract="0.24909612"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43136"
                           xFract="0.64817149"
                           y3="1.26375"
                           yFract="0.14088252"
                           z3="7.81991"
                           zFract="0.34515167"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72583"
                           xFract="0.64965248"
                           y3="3.4904"
                           yFract="0.38910888"
                           z3="8.06938"
                           zFract="0.34946012"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98551"
                           xFract="0.89449913"
                           y3="1.27398"
                           yFract="0.14202296"
                           z3="8.00627"
                           zFract="0.34655136"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26855"
                           xFract="0.89421886"
                           y3="3.51245"
                           yFract="0.391567"
                           z3="8.1137"
                           zFract="0.34417592"/>
                     <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="8.81676"
                           xFract="0.56887272"
                           y3="5.10336"
                           yFract="0.56892123"
                           z3="6.03677"
                           zFract="0.25066719"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10848"
                           xFract="0.56968361"
                           y3="7.33729"
                           yFract="0.81795916"
                           z3="6.15702"
                           zFract="0.24887875"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39792"
                           xFract="0.81803283"
                           y3="5.1096"
                           yFract="0.56961687"
                           z3="6.15659"
                           zFract="0.24885827"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68082"
                           xFract="0.81826324"
                           y3="7.33863"
                           yFract="0.81810855"
                           z3="6.31419"
                           zFract="0.24886449"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96823"
                           xFract="0.6432264"
                           y3="5.7688"
                           yFract="0.64310431"
                           z3="8.19827"
                           zFract="0.34814709"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2769"
                           xFract="0.64335345"
                           y3="8.04455"
                           yFract="0.89680432"
                           z3="8.38218"
                           zFract="0.34924144"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59362"
                           xFract="0.89695075"
                           y3="5.76984"
                           yFract="0.64322025"
                           z3="8.38212"
                           zFract="0.34923821"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88636"
                           xFract="0.89598273"
                           y3="8.03758"
                           yFract="0.89602731"
                           z3="8.46651"
                           zFract="0.34569958"/>
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                           x3="3.43884"
                           xFract="0.22268993"
                           y3="1.9759"
                           yFract="0.22027281"
                           z3="9.56952"
                           zFract="0.43797616"/>
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                           x3="7.27476"
                           xFract="0.46965685"
                           y3="4.20583"
                           yFract="0.46886482"
                           z3="9.87669"
                           zFract="0.43766628"/>
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                           x3="11.11734"
                           xFract="0.71732808"
                           y3="6.43467"
                           yFract="0.71733532"
                           z3="10.20357"
                           zFract="0.43826832"/>
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                           id="a68"
                           x3="6.07206"
                           xFract="0.21882154"
                           y3="6.62928"
                           yFract="0.73903039"
                           z3="9.06184"
                           zFract="0.39866941"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H 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.4">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08838"
                           xFract="0.07045415"
                           y3="0.62584"
                           yFract="0.06976848"
                           z3="5.37575"
                           zFract="0.24927866"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36796"
                           xFract="0.0705319"
                           y3="2.85184"
                           yFract="0.31792237"
                           z3="5.51812"
                           zFract="0.24858143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65129"
                           xFract="0.31789012"
                           y3="0.63136"
                           yFract="0.07038385"
                           z3="5.51936"
                           zFract="0.24864528"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9526"
                           xFract="0.31956971"
                           y3="2.86634"
                           yFract="0.31953883"
                           z3="5.70808"
                           zFract="0.25005574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18893"
                           xFract="0.14124286"
                           y3="1.26684"
                           yFract="0.14122699"
                           z3="7.59281"
                           zFract="0.34956594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51354"
                           xFract="0.14150246"
                           y3="3.56795"
                           yFract="0.39775413"
                           z3="7.74371"
                           zFract="0.34901552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84565"
                           xFract="0.39798626"
                           y3="1.26805"
                           yFract="0.14136188"
                           z3="7.74227"
                           zFract="0.34894489"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10369"
                           xFract="0.39404271"
                           y3="3.52897"
                           yFract="0.39340865"
                           z3="7.87545"
                           zFract="0.3478182"/>
                     <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="3.61762"
                           xFract="0.06720933"
                           y3="5.08699"
                           yFract="0.56709631"
                           z3="5.71939"
                           zFract="0.25073238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92688"
                           xFract="0.06828912"
                           y3="7.34661"
                           yFract="0.81899815"
                           z3="5.80376"
                           zFract="0.24715869"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23239"
                           xFract="0.31970496"
                           y3="5.09167"
                           yFract="0.56761803"
                           z3="5.83139"
                           zFract="0.24846036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51034"
                           xFract="0.31947299"
                           y3="7.32041"
                           yFract="0.81607738"
                           z3="5.9952"
                           zFract="0.24877416"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80322"
                           xFract="0.14132873"
                           y3="5.81606"
                           yFract="0.64837284"
                           z3="7.83444"
                           zFract="0.34581743"/>
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                           id="a30"
                           x3="6.07837"
                           xFract="0.14247648"
                           y3="8.01508"
                           yFract="0.89351901"
                           z3="8.0213"
                           zFract="0.34727573"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36856"
                           xFract="0.38844927"
                           y3="5.83149"
                           yFract="0.65009297"
                           z3="8.07908"
                           zFract="0.34992401"/>
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                           id="a32"
                           x3="8.66347"
                           xFract="0.39198857"
                           y3="8.02184"
                           yFract="0.89427262"
                           z3="8.11184"
                           zFract="0.34407403"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21112"
                           xFract="0.56697805"
                           y3="0.60177"
                           yFract="0.06708516"
                           z3="5.71607"
                           zFract="0.25058308"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5209"
                           xFract="0.56784045"
                           y3="2.86621"
                           yFract="0.31952434"
                           z3="5.83574"
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.08762"
                           xFract="0.0708627"
                           y3="0.61716"
                           yFract="0.06880083"
                           z3="5.38364"
                           zFract="0.24966735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36803"
                           xFract="0.07043871"
                           y3="2.85364"
                           yFract="0.31812304"
                           z3="5.51618"
                           zFract="0.24848676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64923"
                           xFract="0.3177815"
                           y3="0.62973"
                           yFract="0.07020214"
                           z3="5.52159"
                           zFract="0.24875909"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95228"
                           xFract="0.31954156"
                           y3="2.86629"
                           yFract="0.31953326"
                           z3="5.70915"
                           zFract="0.2501072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18866"
                           xFract="0.14114346"
                           y3="1.26816"
                           yFract="0.14137414"
                           z3="7.59081"
                           zFract="0.34947021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51374"
                           xFract="0.14148792"
                           y3="3.56856"
                           yFract="0.39782213"
                           z3="7.74253"
                           zFract="0.34895829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84532"
                           xFract="0.39793826"
                           y3="1.26834"
                           yFract="0.14139421"
                           z3="7.74274"
                           zFract="0.34896752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10573"
                           xFract="0.39455643"
                           y3="3.52327"
                           yFract="0.39277321"
                           z3="7.87566"
                           zFract="0.34783174"/>
                     <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="3.62205"
                           xFract="0.06744486"
                           y3="5.09046"
                           yFract="0.56748314"
                           z3="5.72536"
                           zFract="0.25099528"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92241"
                           xFract="0.06769765"
                           y3="7.34948"
                           yFract="0.8193181"
                           z3="5.78807"
                           zFract="0.24642701"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23207"
                           xFract="0.31986839"
                           y3="5.08817"
                           yFract="0.56722786"
                           z3="5.82209"
                           zFract="0.24802864"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51602"
                           xFract="0.31982379"
                           y3="7.32398"
                           yFract="0.81647537"
                           z3="5.98027"
                           zFract="0.24804786"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81657"
                           xFract="0.14215607"
                           y3="5.8244"
                           yFract="0.64930258"
                           z3="7.86613"
                           zFract="0.34725915"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07803"
                           xFract="0.1433882"
                           y3="7.99807"
                           yFract="0.89162274"
                           z3="8.05413"
                           zFract="0.34885304"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35735"
                           xFract="0.38679314"
                           y3="5.8418"
                           yFract="0.65124233"
                           z3="8.10253"
                           zFract="0.3510448"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67288"
                           xFract="0.39263885"
                           y3="8.02651"
                           yFract="0.89479323"
                           z3="8.10952"
                           zFract="0.34392969"/>
                     <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="6.21047"
                           xFract="0.56687635"
                           y3="0.60247"
                           yFract="0.0671632"
                           z3="5.71536"
                           zFract="0.25055031"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52075"
                           xFract="0.56786038"
                           y3="2.86559"
                           yFract="0.31945522"
                           z3="5.83592"
                           zFract="0.24867417"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82753"
                           xFract="0.81930791"
                           y3="0.61229"
                           yFract="0.06825793"
                           z3="5.81413"
                           zFract="0.24763931"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08569"
                           xFract="0.81574968"
                           y3="2.86648"
                           yFract="0.31955444"
                           z3="5.99852"
                           zFract="0.24893804"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43272"
                           xFract="0.64824243"
                           y3="1.26484"
                           yFract="0.14100403"
                           z3="7.82328"
                           zFract="0.34530482"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72082"
                           xFract="0.64898605"
                           y3="3.49368"
                           yFract="0.38947453"
                           z3="8.07494"
                           zFract="0.34973125"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98562"
                           xFract="0.89439981"
                           y3="1.27596"
                           yFract="0.14224369"
                           z3="8.00207"
                           zFract="0.3463497"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26745"
                           xFract="0.89413474"
                           y3="3.51205"
                           yFract="0.39152241"
                           z3="8.11511"
                           zFract="0.34424624"/>
                     <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"
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                     <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 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08695"
                           xFract="0.07155315"
                           y3="0.60356"
                           yFract="0.06728471"
                           z3="5.39725"
                           zFract="0.25033371"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36746"
                           xFract="0.07032585"
                           y3="2.85468"
                           yFract="0.31823898"
                           z3="5.51409"
                           zFract="0.24838812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64739"
                           xFract="0.31750591"
                           y3="0.63149"
                           yFract="0.07039834"
                           z3="5.52144"
                           zFract="0.24875439"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95085"
                           xFract="0.31947552"
                           y3="2.86499"
                           yFract="0.31938833"
                           z3="5.70986"
                           zFract="0.25014697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18599"
                           xFract="0.14098976"
                           y3="1.26628"
                           yFract="0.14116456"
                           z3="7.58804"
                           zFract="0.34935045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5167"
                           xFract="0.1415125"
                           y3="3.57327"
                           yFract="0.3983472"
                           z3="7.74131"
                           zFract="0.34888436"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84615"
                           xFract="0.39797962"
                           y3="1.26904"
                           yFract="0.14147225"
                           z3="7.74299"
                           zFract="0.34897575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10756"
                           xFract="0.39493601"
                           y3="3.51962"
                           yFract="0.39236631"
                           z3="7.87377"
                           zFract="0.34774344"/>
                     <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="3.63175"
                           xFract="0.068006"
                           y3="5.09724"
                           yFract="0.56823898"
                           z3="5.7401"
                           zFract="0.25165095"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92153"
                           xFract="0.06770699"
                           y3="7.34778"
                           yFract="0.81912859"
                           z3="5.7877"
                           zFract="0.24641495"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22982"
                           xFract="0.3195998"
                           y3="5.08909"
                           yFract="0.56733042"
                           z3="5.82372"
                           zFract="0.24811045"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51666"
                           xFract="0.31976294"
                           y3="7.32619"
                           yFract="0.81672174"
                           z3="5.97699"
                           zFract="0.24788767"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81245"
                           xFract="0.14174115"
                           y3="5.8247"
                           yFract="0.64933603"
                           z3="7.88791"
                           zFract="0.34829745"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07828"
                           xFract="0.14072466"
                           y3="8.04647"
                           yFract="0.89701836"
                           z3="8.05092"
                           zFract="0.34862014"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36943"
                           xFract="0.38810856"
                           y3="5.83914"
                           yFract="0.65094579"
                           z3="8.11915"
                           zFract="0.35179801"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39311331"
                           y3="8.02989"
                           yFract="0.89517003"
                           z3="8.10526"
                           zFract="0.34370342"/>
                     <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="6.21034"
                           xFract="0.56684435"
                           y3="0.60282"
                           yFract="0.06720222"
                           z3="5.71628"
                           zFract="0.25059347"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52222"
                           xFract="0.56810909"
                           y3="2.86367"
                           yFract="0.31924118"
                           z3="5.83629"
                           zFract="0.24869058"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82862"
                           xFract="0.81932943"
                           y3="0.6138"
                           yFract="0.06842626"
                           z3="5.81423"
                           zFract="0.24763836"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08431"
                           xFract="0.81548023"
                           y3="2.86893"
                           yFract="0.31982756"
                           z3="5.99785"
                           zFract="0.24890634"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43225"
                           xFract="0.64810759"
                           y3="1.26645"
                           yFract="0.14118351"
                           z3="7.82523"
                           zFract="0.34539543"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72003"
                           xFract="0.64872587"
                           y3="3.49699"
                           yFract="0.38984353"
                           z3="8.07656"
                           zFract="0.34980439"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98785"
                           xFract="0.89468423"
                           y3="1.27472"
                           yFract="0.14210545"
                           z3="7.99912"
                           zFract="0.34620625"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26564"
                           xFract="0.893962"
                           y3="3.51201"
                           yFract="0.39151795"
                           z3="8.11474"
                           zFract="0.34423408"/>
                     <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="8.80234"
                           xFract="0.56700847"
                           y3="5.11183"
                           yFract="0.56986547"
                           z3="6.0536"
                           zFract="0.25148818"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10947"
                           xFract="0.56981263"
                           y3="7.33669"
                           yFract="0.81789227"
                           z3="6.16015"
                           zFract="0.24902447"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39855"
                           xFract="0.81831141"
                           y3="5.10568"
                           yFract="0.56917987"
                           z3="6.15243"
                           zFract="0.24866685"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6805"
                           xFract="0.8183517"
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                  <formula concise="HCl3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           yFract="0.31917541"
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                           yFract="0.66843362"
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <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 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08672"
                           xFract="0.07178303"
                           y3="0.59902"
                           yFract="0.06677859"
                           z3="5.4018"
                           zFract="0.25055648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36727"
                           xFract="0.07028805"
                           y3="2.85503"
                           yFract="0.31827799"
                           z3="5.51339"
                           zFract="0.24835508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64677"
                           xFract="0.31741321"
                           y3="0.63208"
                           yFract="0.07046411"
                           z3="5.52139"
                           zFract="0.24875284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95037"
                           xFract="0.31945355"
                           y3="2.86455"
                           yFract="0.31933928"
                           z3="5.7101"
                           zFract="0.25016041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18509"
                           xFract="0.14093775"
                           y3="1.26565"
                           yFract="0.14109433"
                           z3="7.58712"
                           zFract="0.34931072"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51769"
                           xFract="0.14152101"
                           y3="3.57484"
                           yFract="0.39852222"
                           z3="7.7409"
                           zFract="0.34885955"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84642"
                           xFract="0.39799295"
                           y3="1.26927"
                           yFract="0.14149789"
                           z3="7.74308"
                           zFract="0.34897883"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10817"
                           xFract="0.39506273"
                           y3="3.5184"
                           yFract="0.39223031"
                           z3="7.87314"
                           zFract="0.34771401"/>
                     <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="3.6350"
                           xFract="0.06819466"
                           y3="5.0995"
                           yFract="0.56849092"
                           z3="5.74502"
                           zFract="0.25186978"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92124"
                           xFract="0.06771061"
                           y3="7.34721"
                           yFract="0.81906504"
                           z3="5.78758"
                           zFract="0.24641108"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22907"
                           xFract="0.31951009"
                           y3="5.0894"
                           yFract="0.56736498"
                           z3="5.82427"
                           zFract="0.24813803"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51687"
                           xFract="0.31974214"
                           y3="7.32693"
                           yFract="0.81680423"
                           z3="5.9759"
                           zFract="0.24783444"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81108"
                           xFract="0.14160317"
                           y3="5.8248"
                           yFract="0.64934717"
                           z3="7.89519"
                           zFract="0.34864449"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07836"
                           xFract="0.13983445"
                           y3="8.06264"
                           yFract="0.89882099"
                           z3="8.04985"
                           zFract="0.34854245"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37347"
                           xFract="0.38854851"
                           y3="5.83825"
                           yFract="0.65084658"
                           z3="8.12471"
                           zFract="0.35204999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68202"
                           xFract="0.39327192"
                           y3="8.03102"
                           yFract="0.895296"
                           z3="8.10384"
                           zFract="0.34362798"/>
                     <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="6.21029"
                           xFract="0.5668334"
                           y3="0.60293"
                           yFract="0.06721448"
                           z3="5.71658"
                           zFract="0.25060758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52271"
                           xFract="0.568192"
                           y3="2.86303"
                           yFract="0.31916983"
                           z3="5.83642"
                           zFract="0.24869637"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82898"
                           xFract="0.8193359"
                           y3="0.61431"
                           yFract="0.06848312"
                           z3="5.81426"
                           zFract="0.24763788"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08385"
                           xFract="0.81539079"
                           y3="2.86974"
                           yFract="0.31991786"
                           z3="5.99762"
                           zFract="0.24889547"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43209"
                           xFract="0.64806214"
                           y3="1.26699"
                           yFract="0.14124371"
                           z3="7.82588"
                           zFract="0.34542564"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71976"
                           xFract="0.64863813"
                           y3="3.4981"
                           yFract="0.38996727"
                           z3="8.0771"
                           zFract="0.34982877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9886"
                           xFract="0.89477949"
                           y3="1.27431"
                           yFract="0.14205974"
                           z3="7.99813"
                           zFract="0.34615809"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26504"
                           xFract="0.89390455"
                           y3="3.5120"
                           yFract="0.39151684"
                           z3="8.11462"
                           zFract="0.34423017"/>
                     <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="8.79947"
                           xFract="0.56665996"
                           y3="5.11311"
                           yFract="0.57000816"
                           z3="6.05697"
                           zFract="0.25165322"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11034"
                           xFract="0.56990894"
                           y3="7.33647"
                           yFract="0.81786775"
                           z3="6.16019"
                           zFract="0.24902421"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39866"
                           xFract="0.81835036"
                           y3="5.10517"
                           yFract="0.56912301"
                           z3="6.15181"
                           zFract="0.24863816"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67979"
                           xFract="0.81831083"
                           y3="7.33598"
                           yFract="0.81781312"
                           z3="6.31929"
                           zFract="0.24911235"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96211"
                           xFract="0.64268591"
                           y3="5.76788"
                           yFract="0.64300175"
                           z3="8.19324"
                           zFract="0.34792913"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27659"
                           xFract="0.6432835"
                           y3="8.04527"
                           yFract="0.89688459"
                           z3="8.38514"
                           zFract="0.34938069"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59904"
                           xFract="0.89763515"
                           y3="5.76695"
                           yFract="0.64289807"
                           z3="8.37937"
                           zFract="0.34909774"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86561"
                           xFract="0.89320894"
                           y3="8.05141"
                           yFract="0.89756907"
                           z3="8.45258"
                           zFract="0.34507956"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43799"
                           xFract="0.2226583"
                           y3="1.97499"
                           yFract="0.22017137"
                           z3="9.56411"
                           zFract="0.43772506"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.31262"
                           xFract="0.47916511"
                           y3="4.10051"
                           yFract="0.45712378"
                           z3="9.89349"
                           zFract="0.43852504"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.11856"
                           xFract="0.71749488"
                           y3="6.43379"
                           yFract="0.71723722"
                           z3="10.20044"
                           zFract="0.43811869"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.01436"
                           xFract="0.2123555"
                           y3="6.64528"
                           yFract="0.74081407"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.39847986"
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                           z3="7.74338"
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                           z3="1.74864"
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08723"
                           xFract="0.07142196"
                           y3="0.60641"
                           yFract="0.06760243"
                           z3="5.38692"
                           zFract="0.24984108"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3653"
                           xFract="0.070011"
                           y3="2.85659"
                           yFract="0.3184519"
                           z3="5.5131"
                           zFract="0.24834449"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64856"
                           xFract="0.31734523"
                           y3="0.63642"
                           yFract="0.07094793"
                           z3="5.51717"
                           zFract="0.24854145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94945"
                           xFract="0.3193996"
                           y3="2.86392"
                           yFract="0.31926905"
                           z3="5.70839"
                           zFract="0.25008349"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1951"
                           xFract="0.14106129"
                           y3="1.28085"
                           yFract="0.14278882"
                           z3="7.59214"
                           zFract="0.34949314"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52037"
                           xFract="0.1418406"
                           y3="3.57375"
                           yFract="0.39840071"
                           z3="7.74436"
                           zFract="0.34901678"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84603"
                           xFract="0.39788583"
                           y3="1.27052"
                           yFract="0.14163724"
                           z3="7.74393"
                           zFract="0.34901794"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10964"
                           xFract="0.39500991"
                           y3="3.52191"
                           yFract="0.3926216"
                           z3="7.87196"
                           zFract="0.34764827"/>
                     <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="3.64054"
                           xFract="0.06854693"
                           y3="5.1028"
                           yFract="0.5688588"
                           z3="5.75063"
                           zFract="0.25211279"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92286"
                           xFract="0.0682065"
                           y3="7.3411"
                           yFract="0.8183839"
                           z3="5.80263"
                           zFract="0.24712621"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22776"
                           xFract="0.31919687"
                           y3="5.09276"
                           yFract="0.56773955"
                           z3="5.83948"
                           zFract="0.24885334"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51313"
                           xFract="0.31963328"
                           y3="7.32238"
                           yFract="0.816297"
                           z3="5.99039"
                           zFract="0.24853603"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8099"
                           xFract="0.14104152"
                           y3="5.83286"
                           yFract="0.6502457"
                           z3="7.89938"
                           zFract="0.34883199"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08097"
                           xFract="0.13999845"
                           y3="8.06423"
                           yFract="0.89899824"
                           z3="8.04388"
                           zFract="0.34825078"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37575"
                           xFract="0.38849513"
                           y3="5.84318"
                           yFract="0.65139617"
                           z3="8.1315"
                           zFract="0.35235532"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68103"
                           xFract="0.3932312"
                           y3="8.03003"
                           yFract="0.89518564"
                           z3="8.09969"
                           zFract="0.34343681"/>
                     <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="6.21061"
                           xFract="0.566871"
                           y3="0.60281"
                           yFract="0.0672011"
                           z3="5.71848"
                           zFract="0.25069644"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52311"
                           xFract="0.56823178"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.83541"
                           zFract="0.24864762"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82731"
                           xFract="0.81898345"
                           y3="0.61775"
                           yFract="0.06886661"
                           z3="5.80999"
                           zFract="0.24743563"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08318"
                           xFract="0.8152455"
                           y3="2.87119"
                           yFract="0.32007951"
                           z3="5.99866"
                           zFract="0.24894402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4313"
                           xFract="0.64789526"
                           y3="1.26862"
                           yFract="0.14142542"
                           z3="7.8258"
                           zFract="0.34542142"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72667"
                           xFract="0.64947046"
                           y3="3.49514"
                           yFract="0.38963729"
                           z3="8.07397"
                           zFract="0.3496662"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97891"
                           xFract="0.89300374"
                           y3="1.28942"
                           yFract="0.1437442"
                           z3="7.99975"
                           zFract="0.3462372"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26576"
                           xFract="0.89389641"
                           y3="3.5134"
                           yFract="0.39167291"
                           z3="8.11247"
                           zFract="0.34412439"/>
                     <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="8.79417"
                           xFract="0.56615042"
                           y3="5.11306"
                           yFract="0.57000259"
                           z3="6.05903"
                           zFract="0.25176573"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11451"
                           xFract="0.57035368"
                           y3="7.33572"
                           yFract="0.81778414"
                           z3="6.15582"
                           zFract="0.24880739"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40006"
                           xFract="0.818549"
                           y3="5.10403"
                           yFract="0.56899592"
                           z3="6.1516"
                           zFract="0.24862612"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67674"
                           xFract="0.8180732"
                           y3="7.33495"
                           yFract="0.8176983"
                           z3="6.31559"
                           zFract="0.24894842"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96545"
                           xFract="0.64287549"
                           y3="5.77028"
                           yFract="0.6432693"
                           z3="8.1961"
                           zFract="0.34805033"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27675"
                           xFract="0.64331784"
                           y3="8.04493"
                           yFract="0.89684668"
                           z3="8.38683"
                           zFract="0.34946048"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59607"
                           xFract="0.89722423"
                           y3="5.76918"
                           yFract="0.64314667"
                           z3="8.38299"
                           zFract="0.34927327"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86705"
                           xFract="0.89335258"
                           y3="8.05133"
                           yFract="0.89756015"
                           z3="8.44911"
                           zFract="0.34491193"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43686"
                           xFract="0.22249465"
                           y3="1.97597"
                           yFract="0.22028062"
                           z3="9.55893"
                           zFract="0.43748245"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.32665"
                           xFract="0.48327565"
                           y3="4.05091"
                           yFract="0.45159438"
                           z3="9.90296"
                           zFract="0.43901391"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.11939"
                           xFract="0.7176684"
                           y3="6.43211"
                           yFract="0.71704993"
                           z3="10.19706"
                           zFract="0.43795974"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.9811"
                           xFract="0.21002838"
                           y3="6.62929"
                           yFract="0.73903151"
                           z3="8.90704"
                           zFract="0.39163311"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H 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.13">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08699"
                           xFract="0.0711361"
                           y3="0.61114"
                           yFract="0.06812973"
                           z3="5.3850"
                           zFract="0.24974335"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36592"
                           xFract="0.06998097"
                           y3="2.85821"
                           yFract="0.3186325"
                           z3="5.51319"
                           zFract="0.24834423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64885"
                           xFract="0.31738104"
                           y3="0.63628"
                           yFract="0.07093233"
                           z3="5.51677"
                           zFract="0.24852199"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94996"
                           xFract="0.31938671"
                           y3="2.86504"
                           yFract="0.31939391"
                           z3="5.70822"
                           zFract="0.25007213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19406"
                           xFract="0.14088579"
                           y3="1.2822"
                           yFract="0.14293932"
                           z3="7.58972"
                           zFract="0.34937979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52142"
                           xFract="0.14181716"
                           y3="3.5760"
                           yFract="0.39865154"
                           z3="7.74465"
                           zFract="0.34902366"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84744"
                           xFract="0.39805489"
                           y3="1.26993"
                           yFract="0.14157146"
                           z3="7.7428"
                           zFract="0.34896158"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11111"
                           xFract="0.39500096"
                           y3="3.52463"
                           yFract="0.39292483"
                           z3="7.87361"
                           zFract="0.34771728"/>
                     <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"/>
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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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                           id="a25"
                           x3="3.63874"
                           xFract="0.06844124"
                           y3="5.10157"
                           yFract="0.56872168"
                           z3="5.74957"
                           zFract="0.25207006"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92281"
                           xFract="0.06809449"
                           y3="7.34303"
                           yFract="0.81859906"
                           z3="5.80226"
                           zFract="0.24710569"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22813"
                           xFract="0.31928651"
                           y3="5.09179"
                           yFract="0.56763141"
                           z3="5.84157"
                           zFract="0.24895244"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51278"
                           xFract="0.31957946"
                           y3="7.32274"
                           yFract="0.81633713"
                           z3="5.99164"
                           zFract="0.24859537"/>
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                           id="a29"
                           x3="4.8051"
                           xFract="0.14073746"
                           y3="5.82998"
                           yFract="0.64992464"
                           z3="7.89488"
                           zFract="0.34863848"/>
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                           id="a30"
                           x3="6.08229"
                           xFract="0.14023933"
                           y3="8.06219"
                           yFract="0.89877082"
                           z3="8.0422"
                           zFract="0.34817117"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37452"
                           xFract="0.38850562"
                           y3="5.84085"
                           yFract="0.65113642"
                           z3="8.13376"
                           zFract="0.35246932"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68069"
                           xFract="0.39312614"
                           y3="8.03133"
                           yFract="0.89533056"
                           z3="8.09928"
                           zFract="0.34341629"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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"
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H 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.15">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08659"
                           xFract="0.07066151"
                           y3="0.61899"
                           yFract="0.06900484"
                           z3="5.38182"
                           zFract="0.24958146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36694"
                           xFract="0.06993019"
                           y3="2.8609"
                           yFract="0.31893238"
                           z3="5.51332"
                           zFract="0.24834293"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64932"
                           xFract="0.3174398"
                           y3="0.63604"
                           yFract="0.07090557"
                           z3="5.5161"
                           zFract="0.24848944"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9508"
                           xFract="0.31936406"
                           y3="2.86691"
                           yFract="0.31960237"
                           z3="5.70794"
                           zFract="0.25005338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19233"
                           xFract="0.14059362"
                           y3="1.28445"
                           yFract="0.14319015"
                           z3="7.5857"
                           zFract="0.34919148"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52315"
                           xFract="0.1417767"
                           y3="3.57974"
                           yFract="0.39906848"
                           z3="7.74514"
                           zFract="0.34903553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84977"
                           xFract="0.39833454"
                           y3="1.26895"
                           yFract="0.14146221"
                           z3="7.74092"
                           zFract="0.34886785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11355"
                           xFract="0.39498582"
                           y3="3.52915"
                           yFract="0.39342872"
                           z3="7.87636"
                           zFract="0.34783236"/>
                     <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="3.63575"
                           xFract="0.06826661"
                           y3="5.09951"
                           yFract="0.56849204"
                           z3="5.74779"
                           zFract="0.2519982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92272"
                           xFract="0.06790698"
                           y3="7.34625"
                           yFract="0.81895802"
                           z3="5.80165"
                           zFract="0.24707181"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22874"
                           xFract="0.31943543"
                           y3="5.09017"
                           yFract="0.56745082"
                           z3="5.84504"
                           zFract="0.24911699"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5122"
                           xFract="0.31949008"
                           y3="7.32334"
                           yFract="0.81640402"
                           z3="5.99373"
                           zFract="0.24869459"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79712"
                           xFract="0.14023152"
                           y3="5.8252"
                           yFract="0.64939177"
                           z3="7.88742"
                           zFract="0.34831775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08448"
                           xFract="0.14063872"
                           y3="8.05881"
                           yFract="0.89839402"
                           z3="8.03942"
                           zFract="0.34803942"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37248"
                           xFract="0.38852222"
                           y3="5.8370"
                           yFract="0.65070723"
                           z3="8.13751"
                           zFract="0.35265845"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68013"
                           xFract="0.39295262"
                           y3="8.03348"
                           yFract="0.89557024"
                           z3="8.09858"
                           zFract="0.34338131"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2105"
                           xFract="0.56685704"
                           y3="0.60287"
                           yFract="0.06720779"
                           z3="5.72037"
                           zFract="0.25078577"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51973"
                           xFract="0.56774457"
                           y3="2.8659"
                           yFract="0.31948978"
                           z3="5.83338"
                           zFract="0.24855684"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82635"
                           xFract="0.81898061"
                           y3="0.61613"
                           yFract="0.06868601"
                           z3="5.80961"
                           zFract="0.24742319"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08397"
                           xFract="0.81517415"
                           y3="2.87385"
                           yFract="0.32037604"
                           z3="5.99478"
                           zFract="0.24875436"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42811"
                           xFract="0.64764743"
                           y3="1.26753"
                           yFract="0.14130391"
                           z3="7.82417"
                           zFract="0.3453556"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72746"
                           xFract="0.64926306"
                           y3="3.50025"
                           yFract="0.39020695"
                           z3="8.0733"
                           zFract="0.34962379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98325"
                           xFract="0.89342715"
                           y3="1.28935"
                           yFract="0.1437364"
                           z3="7.99789"
                           zFract="0.34613709"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a40" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08677"
                           xFract="0.07052065"
                           y3="0.62184"
                           yFract="0.06932256"
                           z3="5.38353"
                           zFract="0.24965681"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37008"
                           xFract="0.07010877"
                           y3="2.86315"
                           yFract="0.31918321"
                           z3="5.5127"
                           zFract="0.24830088"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64909"
                           xFract="0.3173948"
                           y3="0.63645"
                           yFract="0.07095128"
                           z3="5.51575"
                           zFract="0.24847292"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95195"
                           xFract="0.31940748"
                           y3="2.86813"
                           yFract="0.31973838"
                           z3="5.71006"
                           zFract="0.25014799"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1919"
                           xFract="0.14054594"
                           y3="1.28456"
                           yFract="0.14320241"
                           z3="7.58219"
                           zFract="0.34902704"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52499"
                           xFract="0.14214004"
                           y3="3.5764"
                           yFract="0.39869613"
                           z3="7.74814"
                           zFract="0.34917724"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84645"
                           xFract="0.3977715"
                           y3="1.27331"
                           yFract="0.14194826"
                           z3="7.74207"
                           zFract="0.34892437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11284"
                           xFract="0.39491219"
                           y3="3.52924"
                           yFract="0.39343875"
                           z3="7.87909"
                           zFract="0.34796297"/>
                     <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="3.63143"
                           xFract="0.06786567"
                           y3="5.09921"
                           yFract="0.56845859"
                           z3="5.7402"
                           zFract="0.2516533"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92379"
                           xFract="0.06780162"
                           y3="7.35001"
                           yFract="0.81937719"
                           z3="5.79635"
                           zFract="0.24681255"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22979"
                           xFract="0.31945974"
                           y3="5.09156"
                           yFract="0.56760577"
                           z3="5.84197"
                           zFract="0.24896689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51178"
                           xFract="0.3193995"
                           y3="7.32424"
                           yFract="0.81650435"
                           z3="5.99109"
                           zFract="0.24856982"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79597"
                           xFract="0.14015645"
                           y3="5.82455"
                           yFract="0.6493193"
                           z3="7.88077"
                           zFract="0.34800861"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08422"
                           xFract="0.14127219"
                           y3="8.04695"
                           yFract="0.89707187"
                           z3="8.04048"
                           zFract="0.34810996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36554"
                           xFract="0.38793356"
                           y3="5.83552"
                           yFract="0.65054224"
                           z3="8.14176"
                           zFract="0.35288133"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67977"
                           xFract="0.39287562"
                           y3="8.03424"
                           yFract="0.89565497"
                           z3="8.10005"
                           zFract="0.34345039"/>
                     <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="6.21083"
                           xFract="0.56689116"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.71708"
                           zFract="0.25062976"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51956"
                           xFract="0.56771925"
                           y3="2.86606"
                           yFract="0.31950762"
                           z3="5.83359"
                           zFract="0.24856696"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82578"
                           xFract="0.81879113"
                           y3="0.61855"
                           yFract="0.06895579"
                           z3="5.81061"
                           zFract="0.24746794"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08288"
                           xFract="0.81496772"
                           y3="2.87567"
                           yFract="0.32057894"
                           z3="5.99521"
                           zFract="0.24877474"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43004"
                           xFract="0.64767628"
                           y3="1.27037"
                           yFract="0.14162051"
                           z3="7.8230"
                           zFract="0.34529012"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73245"
                           xFract="0.64969044"
                           y3="3.50124"
                           yFract="0.39031732"
                           z3="8.06804"
                           zFract="0.34935974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98754"
                           xFract="0.89389404"
                           y3="1.28841"
                           yFract="0.14363161"
                           z3="7.99465"
                           zFract="0.34597352"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27302"
                           xFract="0.89414728"
                           y3="3.52152"
                           yFract="0.39257812"
                           z3="8.1125"
                           zFract="0.34409129"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
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                     <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 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0881"
                           xFract="0.07099184"
                           y3="0.61567"
                           yFract="0.06863473"
                           z3="5.38691"
                           zFract="0.24982264"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37011"
                           xFract="0.07012055"
                           y3="2.86299"
                           yFract="0.31916537"
                           z3="5.51281"
                           zFract="0.24830624"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64942"
                           xFract="0.31739616"
                           y3="0.6370"
                           yFract="0.07101259"
                           z3="5.51639"
                           zFract="0.24850122"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95278"
                           xFract="0.3194866"
                           y3="2.86815"
                           yFract="0.31974061"
                           z3="5.71134"
                           zFract="0.25020591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19177"
                           xFract="0.14075828"
                           y3="1.28051"
                           yFract="0.14275092"
                           z3="7.58239"
                           zFract="0.34904361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52279"
                           xFract="0.1418885"
                           y3="3.5771"
                           yFract="0.39877417"
                           z3="7.74714"
                           zFract="0.34913527"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84618"
                           xFract="0.39774762"
                           y3="1.27327"
                           yFract="0.14194381"
                           z3="7.74194"
                           zFract="0.34891909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11232"
                           xFract="0.39501186"
                           y3="3.52654"
                           yFract="0.39313775"
                           z3="7.87868"
                           zFract="0.34794965"/>
                     <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="3.63173"
                           xFract="0.06778694"
                           y3="5.10115"
                           yFract="0.56867486"
                           z3="5.74068"
                           zFract="0.25167183"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92365"
                           xFract="0.06779419"
                           y3="7.3499"
                           yFract="0.81936492"
                           z3="5.7949"
                           zFract="0.24674477"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22974"
                           xFract="0.31935051"
                           y3="5.09344"
                           yFract="0.56781535"
                           z3="5.83809"
                           zFract="0.24878096"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51263"
                           xFract="0.31944557"
                           y3="7.32489"
                           yFract="0.81657681"
                           z3="5.98946"
                           zFract="0.24848943"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79644"
                           xFract="0.14020188"
                           y3="5.82455"
                           yFract="0.6493193"
                           z3="7.8764"
                           zFract="0.34780121"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08212"
                           xFract="0.14104587"
                           y3="8.04737"
                           yFract="0.89711869"
                           z3="8.04132"
                           zFract="0.34815492"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36461"
                           xFract="0.38795083"
                           y3="5.83359"
                           yFract="0.65032708"
                           z3="8.14169"
                           zFract="0.35288394"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67811"
                           xFract="0.39282566"
                           y3="8.03225"
                           yFract="0.89543312"
                           z3="8.1009"
                           zFract="0.34349858"/>
                     <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="6.20993"
                           xFract="0.56680416"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.71735"
                           zFract="0.25064509"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52034"
                           xFract="0.56778798"
                           y3="2.86618"
                           yFract="0.31952099"
                           z3="5.8342"
                           zFract="0.24859327"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82605"
                           xFract="0.81868673"
                           y3="0.6209"
                           yFract="0.06921777"
                           z3="5.81059"
                           zFract="0.24746229"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08455"
                           xFract="0.81509028"
                           y3="2.87637"
                           yFract="0.32065697"
                           z3="5.99596"
                           zFract="0.24880411"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43143"
                           xFract="0.64774234"
                           y3="1.2716"
                           yFract="0.14175763"
                           z3="7.82265"
                           zFract="0.34526755"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73444"
                           xFract="0.64986448"
                           y3="3.50157"
                           yFract="0.3903541"
                           z3="8.06558"
                           zFract="0.34923745"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99018"
                           xFract="0.89426696"
                           y3="1.28629"
                           yFract="0.14339527"
                           z3="7.99372"
                           zFract="0.34592559"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27359"
                           xFract="0.89417906"
                           y3="3.52194"
                           yFract="0.39262495"
                           z3="8.11164"
                           zFract="0.3440484"/>
                     <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="8.79761"
                           xFract="0.56636855"
                           y3="5.11512"
                           yFract="0.57023223"
                           z3="6.05686"
                           zFract="0.25165004"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11206"
                           xFract="0.57002245"
                           y3="7.33742"
                           yFract="0.81797366"
                           z3="6.15461"
                           zFract="0.24875457"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39882"
                           xFract="0.81810983"
                           y3="5.10978"
                           yFract="0.56963693"
                           z3="6.15093"
                           zFract="0.2485885"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68093"
                           xFract="0.81837161"
                           y3="7.33687"
                           yFract="0.81791234"
                           z3="6.31676"
                           zFract="0.24898829"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96023"
                           xFract="0.64195664"
                           y3="5.77774"
                           yFract="0.64410094"
                           z3="8.19553"
                           zFract="0.34802606"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27734"
                           xFract="0.6431733"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.38401"
                           zFract="0.34931976"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59227"
                           xFract="0.89658313"
                           y3="5.77411"
                           yFract="0.64369627"
                           z3="8.38272"
                           zFract="0.34926327"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8705"
                           xFract="0.89334289"
                           y3="8.05751"
                           yFract="0.8982491"
                           z3="8.45124"
                           zFract="0.34499208"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43728"
                           xFract="0.22237088"
                           y3="1.97893"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08921"
                           xFract="0.0712996"
                           y3="0.61206"
                           yFract="0.06823229"
                           z3="5.38675"
                           zFract="0.24981792"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36939"
                           xFract="0.07009927"
                           y3="2.86212"
                           yFract="0.31906839"
                           z3="5.51286"
                           zFract="0.24831213"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6498"
                           xFract="0.3174079"
                           y3="0.63745"
                           yFract="0.07106276"
                           z3="5.51693"
                           zFract="0.24852484"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95252"
                           xFract="0.3194337"
                           y3="2.86865"
                           yFract="0.31979635"
                           z3="5.71081"
                           zFract="0.25018083"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19226"
                           xFract="0.14093836"
                           y3="1.27812"
                           yFract="0.14248448"
                           z3="7.58411"
                           zFract="0.34912729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5209"
                           xFract="0.1416786"
                           y3="3.57759"
                           yFract="0.39882879"
                           z3="7.74555"
                           zFract="0.34906494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84606"
                           xFract="0.39780433"
                           y3="1.27204"
                           yFract="0.14180669"
                           z3="7.7417"
                           zFract="0.34891017"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11238"
                           xFract="0.39508319"
                           y3="3.52536"
                           yFract="0.39300621"
                           z3="7.87791"
                           zFract="0.34791514"/>
                     <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="3.63206"
                           xFract="0.06777775"
                           y3="5.10189"
                           yFract="0.56875736"
                           z3="5.74079"
                           zFract="0.25167483"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92297"
                           xFract="0.06772791"
                           y3="7.34991"
                           yFract="0.81936604"
                           z3="5.7947"
                           zFract="0.24673728"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22927"
                           xFract="0.31930452"
                           y3="5.09345"
                           yFract="0.56781647"
                           z3="5.8365"
                           zFract="0.24870733"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51321"
                           xFract="0.31947998"
                           y3="7.32528"
                           yFract="0.81662029"
                           z3="5.98951"
                           zFract="0.24848946"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79869"
                           xFract="0.14042715"
                           y3="5.82441"
                           yFract="0.6493037"
                           z3="7.87561"
                           zFract="0.3477577"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08057"
                           xFract="0.14110872"
                           y3="8.04354"
                           yFract="0.89669173"
                           z3="8.04501"
                           zFract="0.34833977"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36256"
                           xFract="0.38782653"
                           y3="5.83226"
                           yFract="0.65017881"
                           z3="8.14146"
                           zFract="0.35288123"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67594"
                           xFract="0.39271141"
                           y3="8.03053"
                           yFract="0.89524138"
                           z3="8.10147"
                           zFract="0.34353459"/>
                     <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="6.21028"
                           xFract="0.56676025"
                           y3="0.60423"
                           yFract="0.0673594"
                           z3="5.71778"
                           zFract="0.25066202"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52118"
                           xFract="0.56781032"
                           y3="2.86724"
                           yFract="0.31963916"
                           z3="5.83386"
                           zFract="0.24857305"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82662"
                           xFract="0.81870851"
                           y3="0.6215"
                           yFract="0.06928466"
                           z3="5.81075"
                           zFract="0.24746719"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08645"
                           xFract="0.81525562"
                           y3="2.8767"
                           yFract="0.32069376"
                           z3="5.99538"
                           zFract="0.24877073"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4330"
                           xFract="0.64790854"
                           y3="1.27134"
                           yFract="0.14172865"
                           z3="7.82262"
                           zFract="0.34526204"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73469"
                           xFract="0.64987587"
                           y3="3.5018"
                           yFract="0.39037974"
                           z3="8.06541"
                           zFract="0.34922833"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99061"
                           xFract="0.89433851"
                           y3="1.28575"
                           yFract="0.14333507"
                           z3="7.99401"
                           zFract="0.34593893"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27411"
                           xFract="0.89421655"
                           y3="3.52217"
                           yFract="0.39265059"
                           z3="8.11106"
                           zFract="0.34401917"/>
                     <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="8.79602"
                           xFract="0.56612878"
                           y3="5.11667"
                           yFract="0.57040503"
                           z3="6.05731"
                           zFract="0.25167326"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11247"
                           xFract="0.56995657"
                           y3="7.33932"
                           yFract="0.81818547"
                           z3="6.15491"
                           zFract="0.24876436"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39767"
                           xFract="0.8179337"
                           y3="5.11095"
                           yFract="0.56976736"
                           z3="6.15109"
                           zFract="0.24859741"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68068"
                           xFract="0.81825026"
                           y3="7.33862"
                           yFract="0.81810743"
                           z3="6.3169"
                           zFract="0.24899269"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95864"
                           xFract="0.64172909"
                           y3="5.77907"
                           yFract="0.64424921"
                           z3="8.1971"
                           zFract="0.34810245"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27697"
                           xFract="0.64306534"
                           y3="8.04986"
                           yFract="0.89739628"
                           z3="8.38443"
                           zFract="0.34933845"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59156"
                           xFract="0.8965095"
                           y3="5.7742"
                           yFract="0.6437063"
                           z3="8.38227"
                           zFract="0.34924395"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87009"
                           xFract="0.89332103"
                           y3="8.05719"
                           yFract="0.89821343"
                           z3="8.45067"
                           zFract="0.34496692"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43686"
                           xFract="0.22235249"
                           y3="1.97853"
                           yFract="0.220566"
                           z3="9.56023"
                           zFract="0.43753946"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.33655"
                           xFract="0.48843134"
                           y3="3.9753"
                           yFract="0.4431654"
                           z3="9.90323"
                           zFract="0.43912435"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.12096"
                           xFract="0.71780517"
                           y3="6.43238"
                           yFract="0.71708003"
                           z3="10.20131"
                           zFract="0.43815514"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.9514"
                           xFract="0.2087001"
                           y3="6.60151"
                           yFract="0.7359346"
                           z3="8.92284"
                           zFract="0.39251017"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" 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"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H 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.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08943"
                           xFract="0.07135918"
                           y3="0.61137"
                           yFract="0.06815537"
                           z3="5.38664"
                           zFract="0.24981325"/>
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                           x3="2.36922"
                           xFract="0.07009394"
                           y3="2.86192"
                           yFract="0.31904609"
                           z3="5.51286"
                           zFract="0.24831296"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64989"
                           xFract="0.3174116"
                           y3="0.63754"
                           yFract="0.07107279"
                           z3="5.51704"
                           zFract="0.24852961"/>
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                           id="a12"
                           x3="4.95244"
                           xFract="0.3194193"
                           y3="2.86877"
                           yFract="0.31980973"
                           z3="5.71066"
                           zFract="0.25017379"/>
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                           id="a13"
                           x3="2.19237"
                           xFract="0.14097509"
                           y3="1.27765"
                           yFract="0.14243209"
                           z3="7.5845"
                           zFract="0.34914614"/>
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                           id="a14"
                           x3="3.52051"
                           xFract="0.1416359"
                           y3="3.57768"
                           yFract="0.39883883"
                           z3="7.7452"
                           zFract="0.34904941"/>
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                           x3="4.84604"
                           xFract="0.39781794"
                           y3="1.27176"
                           yFract="0.14177547"
                           z3="7.74164"
                           zFract="0.34890787"/>
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                           id="a16"
                           x3="6.1124"
                           xFract="0.39509678"
                           y3="3.52515"
                           yFract="0.3929828"
                           z3="7.87774"
                           zFract="0.34790742"/>
                     <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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                           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="0.0677773"
                           y3="5.10202"
                           yFract="0.56877185"
                           z3="5.7408"
                           zFract="0.25167488"/>
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                           x3="4.92282"
                           xFract="0.06771285"
                           y3="7.34992"
                           yFract="0.81936715"
                           z3="5.79468"
                           zFract="0.24673676"/>
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                           x3="6.22916"
                           xFract="0.31929611"
                           y3="5.09341"
                           yFract="0.56781201"
                           z3="5.83622"
                           zFract="0.24869451"/>
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                           x3="7.51333"
                           xFract="0.31948769"
                           y3="7.32535"
                           yFract="0.81662809"
                           z3="5.98956"
                           zFract="0.24849135"/>
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                           x3="4.7992"
                           xFract="0.14047867"
                           y3="5.82437"
                           yFract="0.64929924"
                           z3="7.87552"
                           zFract="0.34775205"/>
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                           id="a30"
                           x3="6.08026"
                           xFract="0.14112874"
                           y3="8.04264"
                           yFract="0.8965914"
                           z3="8.04585"
                           zFract="0.34838177"/>
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                           id="a31"
                           x3="7.36211"
                           xFract="0.38779802"
                           y3="5.83199"
                           yFract="0.65014871"
                           z3="8.1414"
                           zFract="0.35288015"/>
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                           x3="8.67548"
                           xFract="0.39268638"
                           y3="8.03018"
                           yFract="0.89520236"
                           z3="8.10158"
                           zFract="0.34354169"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
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                           yFract="0.41843362"
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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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                           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="1.0896"
                           xFract="0.07138062"
                           y3="0.61128"
                           yFract="0.06814533"
                           z3="5.38674"
                           zFract="0.24981763"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3685"
                           xFract="0.07007876"
                           y3="2.86094"
                           yFract="0.31893684"
                           z3="5.51273"
                           zFract="0.24831054"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65023"
                           xFract="0.31744003"
                           y3="0.63762"
                           yFract="0.07108171"
                           z3="5.51748"
                           zFract="0.24854924"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95203"
                           xFract="0.31936079"
                           y3="2.86911"
                           yFract="0.31984763"
                           z3="5.71003"
                           zFract="0.2501447"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19167"
                           xFract="0.14097073"
                           y3="1.27651"
                           yFract="0.142305"
                           z3="7.58542"
                           zFract="0.34919344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5206"
                           xFract="0.14165182"
                           y3="3.57755"
                           yFract="0.39882433"
                           z3="7.74394"
                           zFract="0.34898996"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84607"
                           xFract="0.39787304"
                           y3="1.27082"
                           yFract="0.14167068"
                           z3="7.74125"
                           zFract="0.34889096"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11176"
                           xFract="0.39505824"
                           y3="3.52473"
                           yFract="0.39293597"
                           z3="7.87634"
                           zFract="0.34784396"/>
                     <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="3.63136"
                           xFract="0.06770731"
                           y3="5.10194"
                           yFract="0.56876293"
                           z3="5.7405"
                           zFract="0.25166309"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92253"
                           xFract="0.06769426"
                           y3="7.34975"
                           yFract="0.8193482"
                           z3="5.79533"
                           zFract="0.24676852"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22872"
                           xFract="0.319293"
                           y3="5.0927"
                           yFract="0.56773286"
                           z3="5.83672"
                           zFract="0.24872054"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51275"
                           xFract="0.31944273"
                           y3="7.32515"
                           yFract="0.8166058"
                           z3="5.99041"
                           zFract="0.24853344"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79802"
                           xFract="0.14046901"
                           y3="5.82249"
                           yFract="0.64908966"
                           z3="7.87597"
                           zFract="0.34777982"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07983"
                           xFract="0.14109772"
                           y3="8.04245"
                           yFract="0.89657021"
                           z3="8.04778"
                           zFract="0.34847433"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36193"
                           xFract="0.38787669"
                           y3="5.83026"
                           yFract="0.64995585"
                           z3="8.14062"
                           zFract="0.35284678"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6741"
                           xFract="0.39259685"
                           y3="8.02939"
                           yFract="0.89511429"
                           z3="8.1019"
                           zFract="0.34356208"/>
                     <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"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.21125"
                           xFract="0.56674739"
                           y3="0.60615"
                           yFract="0.06757344"
                           z3="5.71825"
                           zFract="0.25067817"/>
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                           id="a42"
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                           xFract="0.5678416"
                           y3="2.8684"
                           yFract="0.31976848"
                           z3="5.83315"
                           zFract="0.24853478"/>
                     <atom elementType="Cu"
                           id="a43"
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                           xFract="0.81879008"
                           y3="0.62165"
                           yFract="0.06930138"
                           z3="5.81067"
                           zFract="0.24746049"/>
                     <atom elementType="Cu"
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                           xFract="0.81532388"
                           y3="2.87655"
                           yFract="0.32067704"
                           z3="5.99489"
                           zFract="0.24874609"/>
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                           xFract="0.64800591"
                           y3="1.27084"
                           yFract="0.14167291"
                           z3="7.82267"
                           zFract="0.34526316"/>
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                           xFract="0.64992575"
                           y3="3.50172"
                           yFract="0.39037083"
                           z3="8.06539"
                           zFract="0.34922617"/>
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                           xFract="0.89438687"
                           y3="1.28568"
                           yFract="0.14332727"
                           z3="7.99422"
                           zFract="0.34594762"/>
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                           xFract="0.89419619"
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                           z3="8.1108"
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                           z3="2.0652"
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                           xFract="0.91843459"
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                           z3="2.0652"
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                           z3="2.22348"
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                     <bond atomRefs2="a46 a66" order="S"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08967"
                           xFract="0.0713896"
                           y3="0.61124"
                           yFract="0.06814087"
                           z3="5.38678"
                           zFract="0.24981938"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3682"
                           xFract="0.07007308"
                           y3="2.86052"
                           yFract="0.31889002"
                           z3="5.51268"
                           zFract="0.24830975"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65038"
                           xFract="0.31745286"
                           y3="0.63765"
                           yFract="0.07108505"
                           z3="5.51767"
                           zFract="0.24855772"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95185"
                           xFract="0.31933506"
                           y3="2.86926"
                           yFract="0.31986435"
                           z3="5.70976"
                           zFract="0.25013224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19137"
                           xFract="0.14096894"
                           y3="1.27602"
                           yFract="0.14225037"
                           z3="7.58581"
                           zFract="0.34921352"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52063"
                           xFract="0.14165805"
                           y3="3.57749"
                           yFract="0.39881765"
                           z3="7.7434"
                           zFract="0.34896452"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84609"
                           xFract="0.39789719"
                           y3="1.27042"
                           yFract="0.14162609"
                           z3="7.74108"
                           zFract="0.34888356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11148"
                           xFract="0.39504117"
                           y3="3.52455"
                           yFract="0.39291591"
                           z3="7.87575"
                           zFract="0.34781725"/>
                     <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="3.63103"
                           xFract="0.06767707"
                           y3="5.10191"
                           yFract="0.56875959"
                           z3="5.74037"
                           zFract="0.25165796"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9224"
                           xFract="0.06768614"
                           y3="7.34967"
                           yFract="0.81933928"
                           z3="5.79561"
                           zFract="0.24678223"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22853"
                           xFract="0.3192913"
                           y3="5.0924"
                           yFract="0.56769941"
                           z3="5.83694"
                           zFract="0.24873196"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5125"
                           xFract="0.31942356"
                           y3="7.32506"
                           yFract="0.81659577"
                           z3="5.99078"
                           zFract="0.24855176"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79752"
                           xFract="0.1404651"
                           y3="5.82169"
                           yFract="0.64900047"
                           z3="7.87616"
                           zFract="0.34779155"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07965"
                           xFract="0.14108476"
                           y3="8.04237"
                           yFract="0.8965613"
                           z3="8.0486"
                           zFract="0.34851365"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36186"
                           xFract="0.38791102"
                           y3="5.82952"
                           yFract="0.64987336"
                           z3="8.14028"
                           zFract="0.35283219"/>
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                           id="a32"
                           x3="8.67351"
                           xFract="0.3925587"
                           y3="8.02905"
                           yFract="0.89507639"
                           z3="8.10203"
                           zFract="0.34357048"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <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="6.21162"
                           xFract="0.5667454"
                           y3="0.60683"
                           yFract="0.06764925"
                           z3="5.71841"
                           zFract="0.25068351"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52252"
                           xFract="0.56785377"
                           y3="2.86879"
                           yFract="0.31981196"
                           z3="5.83289"
                           zFract="0.24852086"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82788"
                           xFract="0.81882086"
                           y3="0.62167"
                           yFract="0.06930361"
                           z3="5.81062"
                           zFract="0.24745714"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08716"
                           xFract="0.81533758"
                           y3="2.87646"
                           yFract="0.32066701"
                           z3="5.99474"
                           zFract="0.24873891"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08977"
                           xFract="0.07140149"
                           y3="0.6112"
                           yFract="0.06813642"
                           z3="5.38722"
                           zFract="0.2498399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36723"
                           xFract="0.07004152"
                           y3="2.8594"
                           yFract="0.31876516"
                           z3="5.51248"
                           zFract="0.24830499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65084"
                           xFract="0.31750455"
                           y3="0.63752"
                           yFract="0.07107056"
                           z3="5.5183"
                           zFract="0.24858631"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95128"
                           xFract="0.31926775"
                           y3="2.86948"
                           yFract="0.31988888"
                           z3="5.7088"
                           zFract="0.25008826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19054"
                           xFract="0.1409498"
                           y3="1.27492"
                           yFract="0.14212775"
                           z3="7.58704"
                           zFract="0.34927574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52044"
                           xFract="0.14168078"
                           y3="3.57675"
                           yFract="0.39873515"
                           z3="7.74181"
                           zFract="0.34889133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84577"
                           xFract="0.39792567"
                           y3="1.26935"
                           yFract="0.1415068"
                           z3="7.74062"
                           zFract="0.34886458"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11049"
                           xFract="0.39500489"
                           y3="3.52348"
                           yFract="0.39279663"
                           z3="7.87374"
                           zFract="0.34772712"/>
                     <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="3.62964"
                           xFract="0.0675466"
                           y3="5.10184"
                           yFract="0.56875178"
                           z3="5.73965"
                           zFract="0.25162814"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9222"
                           xFract="0.06769235"
                           y3="7.34921"
                           yFract="0.819288"
                           z3="5.79674"
                           zFract="0.24683686"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22801"
                           xFract="0.31927435"
                           y3="5.0918"
                           yFract="0.56763253"
                           z3="5.83752"
                           zFract="0.24876181"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51147"
                           xFract="0.31935565"
                           y3="7.32449"
                           yFract="0.81653222"
                           z3="5.99175"
                           zFract="0.24860142"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79613"
                           xFract="0.14044124"
                           y3="5.8197"
                           yFract="0.64877863"
                           z3="7.8775"
                           zFract="0.34786207"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07877"
                           xFract="0.141063"
                           y3="8.04123"
                           yFract="0.89643421"
                           z3="8.0514"
                           zFract="0.34865011"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36139"
                           xFract="0.38799553"
                           y3="5.82718"
                           yFract="0.6496125"
                           z3="8.13933"
                           zFract="0.35279266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39247055"
                           y3="8.0278"
                           yFract="0.89493704"
                           z3="8.10259"
                           zFract="0.34360368"/>
                     <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="6.21283"
                           xFract="0.56676463"
                           y3="0.60859"
                           yFract="0.06784545"
                           z3="5.71872"
                           zFract="0.2506917"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52364"
                           xFract="0.56790762"
                           y3="2.86977"
                           yFract="0.31992121"
                           z3="5.83213"
                           zFract="0.24848016"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82878"
                           xFract="0.81889731"
                           y3="0.62186"
                           yFract="0.06932479"
                           z3="5.81046"
                           zFract="0.24744668"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08733"
                           xFract="0.81537511"
                           y3="2.87608"
                           yFract="0.32062464"
                           z3="5.99435"
                           zFract="0.24872067"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43439"
                           xFract="0.64809566"
                           y3="1.27039"
                           yFract="0.14162274"
                           z3="7.8227"
                           zFract="0.34526339"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73579"
                           xFract="0.65000608"
                           y3="3.50137"
                           yFract="0.39033181"
                           z3="8.06535"
                           zFract="0.34922305"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99174"
                           xFract="0.8944583"
                           y3="1.28556"
                           yFract="0.14331389"
                           z3="7.99441"
                           zFract="0.34595484"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2731"
                           xFract="0.89416723"
                           y3="3.5213"
                           yFract="0.3925536"
                           z3="8.11058"
                           zFract="0.3440009"/>
                     <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"/>
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                     <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 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08969"
                           xFract="0.07139098"
                           y3="0.61125"
                           yFract="0.06814199"
                           z3="5.38794"
                           zFract="0.249874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3665"
                           xFract="0.07000316"
                           y3="2.85882"
                           yFract="0.3187005"
                           z3="5.51229"
                           zFract="0.24829911"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65117"
                           xFract="0.31755921"
                           y3="0.63711"
                           yFract="0.07102486"
                           z3="5.51883"
                           zFract="0.24861104"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95085"
                           xFract="0.31923562"
                           y3="2.86931"
                           yFract="0.31986993"
                           z3="5.70792"
                           zFract="0.25004829"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19007"
                           xFract="0.1409188"
                           y3="1.27466"
                           yFract="0.14209876"
                           z3="7.58795"
                           zFract="0.34932044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51992"
                           xFract="0.14170159"
                           y3="3.57547"
                           yFract="0.39859246"
                           z3="7.74076"
                           zFract="0.34884546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84505"
                           xFract="0.39788662"
                           y3="1.2688"
                           yFract="0.14144549"
                           z3="7.74038"
                           zFract="0.34885626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10961"
                           xFract="0.39500035"
                           y3="3.52203"
                           yFract="0.39263498"
                           z3="7.87208"
                           zFract="0.34765382"/>
                     <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="3.62816"
                           xFract="0.06740409"
                           y3="5.10183"
                           yFract="0.56875067"
                           z3="5.73871"
                           zFract="0.25158811"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92229"
                           xFract="0.06773714"
                           y3="7.34856"
                           yFract="0.81921554"
                           z3="5.79791"
                           zFract="0.24689285"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22773"
                           xFract="0.31924728"
                           y3="5.0918"
                           yFract="0.56763253"
                           z3="5.83784"
                           zFract="0.24877771"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51041"
                           xFract="0.31929761"
                           y3="7.32369"
                           yFract="0.81644304"
                           z3="5.99226"
                           zFract="0.24862986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79534"
                           xFract="0.14040653"
                           y3="5.81895"
                           yFract="0.64869502"
                           z3="7.87945"
                           zFract="0.34795754"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07771"
                           xFract="0.14106938"
                           y3="8.03927"
                           yFract="0.89621571"
                           z3="8.05373"
                           zFract="0.3487663"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36073"
                           xFract="0.3880278"
                           y3="5.82545"
                           yFract="0.64941964"
                           z3="8.13877"
                           zFract="0.35277105"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67097"
                           xFract="0.39244645"
                           y3="8.02665"
                           yFract="0.89480883"
                           z3="8.10318"
                           zFract="0.34363604"/>
                     <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="6.21378"
                           xFract="0.56681148"
                           y3="0.6094"
                           yFract="0.06793575"
                           z3="5.71869"
                           zFract="0.25068619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52449"
                           xFract="0.56796757"
                           y3="2.87017"
                           yFract="0.3199658"
                           z3="5.83167"
                           zFract="0.24845535"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82922"
                           xFract="0.81892374"
                           y3="0.62215"
                           yFract="0.06935712"
                           z3="5.81032"
                           zFract="0.24743833"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08729"
                           xFract="0.81539346"
                           y3="2.87568"
                           yFract="0.32058005"
                           z3="5.99414"
                           zFract="0.24871155"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43471"
                           xFract="0.64811715"
                           y3="1.27056"
                           yFract="0.1416417"
                           z3="7.82263"
                           zFract="0.34525888"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73586"
                           xFract="0.65003506"
                           y3="3.50097"
                           yFract="0.39028722"
                           z3="8.06536"
                           zFract="0.34922399"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99199"
                           xFract="0.89449746"
                           y3="1.28529"
                           yFract="0.14328379"
                           z3="7.99449"
                           zFract="0.34595835"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27302"
                           xFract="0.8941856"
                           y3="3.52083"
                           yFract="0.3925012"
                           z3="8.11052"
                           zFract="0.34399909"/>
                     <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="8.79941"
                           xFract="0.56647424"
                           y3="5.11635"
                           yFract="0.57036935"
                           z3="6.05748"
                           zFract="0.25167203"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1121"
                           xFract="0.56976199"
                           y3="7.34218"
                           yFract="0.8185043"
                           z3="6.1563"
                           zFract="0.24882619"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39709"
                           xFract="0.81776213"
                           y3="5.11303"
                           yFract="0.56999924"
                           z3="6.15279"
                           zFract="0.24867576"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67902"
                           xFract="0.8179593"
                           y3="7.34097"
                           yFract="0.81836941"
                           z3="6.31394"
                           zFract="0.24885399"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9578"
                           xFract="0.64176228"
                           y3="5.77701"
                           yFract="0.64401956"
                           z3="8.19893"
                           zFract="0.3481946"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27637"
                           xFract="0.64297569"
                           y3="8.05043"
                           yFract="0.89745982"
                           z3="8.38577"
                           zFract="0.34940241"/>
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                  <formula concise="HCl3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08973"
                           xFract="0.07143761"
                           y3="0.61048"
                           yFract="0.06805615"
                           z3="5.38877"
                           zFract="0.2499143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36649"
                           xFract="0.06999886"
                           y3="2.85888"
                           yFract="0.31870719"
                           z3="5.51211"
                           zFract="0.24829055"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65087"
                           xFract="0.31756742"
                           y3="0.63644"
                           yFract="0.07095016"
                           z3="5.5189"
                           zFract="0.24861632"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95095"
                           xFract="0.31926084"
                           y3="2.86903"
                           yFract="0.31983871"
                           z3="5.70764"
                           zFract="0.25003527"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1900"
                           xFract="0.14091759"
                           y3="1.27456"
                           yFract="0.14208761"
                           z3="7.58759"
                           zFract="0.34930383"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51917"
                           xFract="0.14165852"
                           y3="3.57494"
                           yFract="0.39853337"
                           z3="7.74048"
                           zFract="0.34883531"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84426"
                           xFract="0.39781969"
                           y3="1.26863"
                           yFract="0.14142654"
                           z3="7.74024"
                           zFract="0.34885222"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10917"
                           xFract="0.39501668"
                           y3="3.52097"
                           yFract="0.39251681"
                           z3="7.87154"
                           zFract="0.3476314"/>
                     <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="3.62824"
                           xFract="0.0674196"
                           y3="5.10169"
                           yFract="0.56873506"
                           z3="5.73876"
                           zFract="0.25159047"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92236"
                           xFract="0.0677689"
                           y3="7.34811"
                           yFract="0.81916537"
                           z3="5.79802"
                           zFract="0.24689859"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22751"
                           xFract="0.3192138"
                           y3="5.09202"
                           yFract="0.56765705"
                           z3="5.83756"
                           zFract="0.24876477"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51019"
                           xFract="0.31928023"
                           y3="7.32362"
                           yFract="0.81643523"
                           z3="5.99194"
                           zFract="0.24861552"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79531"
                           xFract="0.14039363"
                           y3="5.81913"
                           yFract="0.64871508"
                           z3="7.88011"
                           zFract="0.34798845"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07733"
                           xFract="0.14107596"
                           y3="8.03849"
                           yFract="0.89612875"
                           z3="8.05394"
                           zFract="0.3487786"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36069"
                           xFract="0.38806114"
                           y3="5.82478"
                           yFract="0.64934495"
                           z3="8.13863"
                           zFract="0.35276569"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67091"
                           xFract="0.39248119"
                           y3="8.02592"
                           yFract="0.89472745"
                           z3="8.10356"
                           zFract="0.34365535"/>
                     <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="6.21365"
                           xFract="0.56683167"
                           y3="0.60881"
                           yFract="0.06786998"
                           z3="5.71843"
                           zFract="0.25067529"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52414"
                           xFract="0.56795928"
                           y3="2.86971"
                           yFract="0.31991452"
                           z3="5.8318"
                           zFract="0.24846325"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8289"
                           xFract="0.8188978"
                           y3="0.62206"
                           yFract="0.06934709"
                           z3="5.81041"
                           zFract="0.24744365"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08731"
                           xFract="0.81539706"
                           y3="2.87565"
                           yFract="0.32057671"
                           z3="5.99433"
                           zFract="0.2487205"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4347"
                           xFract="0.6481073"
                           y3="1.27072"
                           yFract="0.14165953"
                           z3="7.82252"
                           zFract="0.34525346"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73542"
                           xFract="0.64999419"
                           y3="3.50094"
                           yFract="0.39028387"
                           z3="8.06546"
                           zFract="0.34923002"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99187"
                           xFract="0.89452639"
                           y3="1.28456"
                           yFract="0.14320241"
                           z3="7.99458"
                           zFract="0.34596415"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27322"
                           xFract="0.89420882"
                           y3="3.52076"
                           yFract="0.3924934"
                           z3="8.11054"
                           zFract="0.34399957"/>
                     <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="8.79915"
                           xFract="0.56643689"
                           y3="5.11657"
                           yFract="0.57039388"
                           z3="6.05728"
                           zFract="0.25166298"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11184"
                           xFract="0.56973186"
                           y3="7.34227"
                           yFract="0.81851433"
                           z3="6.15653"
                           zFract="0.24883763"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39713"
                           xFract="0.81779043"
                           y3="5.11259"
                           yFract="0.56995019"
                           z3="6.15241"
                           zFract="0.24865847"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67901"
                           xFract="0.81795056"
                           y3="7.34111"
                           yFract="0.81838502"
                           z3="6.31422"
                           zFract="0.24886699"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95772"
                           xFract="0.64176121"
                           y3="5.77689"
                           yFract="0.64400618"
                           z3="8.19887"
                           zFract="0.3481922"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27624"
                           xFract="0.64297201"
                           y3="8.05027"
                           yFract="0.89744199"
                           z3="8.38511"
                           zFract="0.34937194"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59062"
                           xFract="0.89637477"
                           y3="5.77499"
                           yFract="0.64379437"
                           z3="8.3803"
                           zFract="0.34915246"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86967"
                           xFract="0.89330931"
                           y3="8.05667"
                           yFract="0.89815546"
                           z3="8.44933"
                           zFract="0.34490582"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43406"
                           xFract="0.22198298"
                           y3="1.98031"
                           yFract="0.22076444"
                           z3="9.55841"
                           zFract="0.43745876"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.32466"
                           xFract="0.48927557"
                           y3="3.9394"
                           yFract="0.43916328"
                           z3="9.90062"
                           zFract="0.43909555"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.12011"
                           xFract="0.7175131"
                           y3="6.43616"
                           yFract="0.71750143"
                           z3="10.20058"
                           zFract="0.43811686"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.95537"
                           xFract="0.20974634"
                           y3="6.58958"
                           yFract="0.73460465"
                           z3="8.92874"
                           zFract="0.39279682"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
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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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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.08976"
                           xFract="0.07146994"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.38921"
                           zFract="0.24993584"/>
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                           xFract="0.07000268"
                           y3="2.85902"
                           yFract="0.3187228"
                           z3="5.51201"
                           zFract="0.24828525"/>
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                           x3="3.65061"
                           xFract="0.31756339"
                           y3="0.63606"
                           yFract="0.0709078"
                           z3="5.51886"
                           zFract="0.24861582"/>
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                           xFract="0.31928229"
                           y3="2.86887"
                           yFract="0.31982087"
                           z3="5.70759"
                           zFract="0.2500328"/>
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                           xFract="0.14092216"
                           y3="1.27453"
                           yFract="0.14208427"
                           z3="7.5872"
                           zFract="0.34928541"/>
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                           xFract="0.14162625"
                           y3="3.57479"
                           yFract="0.39851665"
                           z3="7.74046"
                           zFract="0.34883583"/>
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                           x3="4.84385"
                           xFract="0.39778172"
                           y3="1.2686"
                           yFract="0.14142319"
                           z3="7.74019"
                           zFract="0.3488511"/>
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                           xFract="0.39502787"
                           y3="3.52049"
                           yFract="0.3924633"
                           z3="7.87144"
                           zFract="0.34762794"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
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                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.1016"
                           yFract="0.56872503"
                           z3="5.73895"
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                           xFract="0.06778387"
                           y3="7.34791"
                           yFract="0.81914308"
                           z3="5.79791"
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                           xFract="0.31919581"
                           y3="5.09217"
                           yFract="0.56767377"
                           z3="5.83732"
                           zFract="0.2487535"/>
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                           xFract="0.31927717"
                           y3="7.32371"
                           yFract="0.81644527"
                           z3="5.99164"
                           zFract="0.24860117"/>
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                           x3="4.79542"
                           xFract="0.14039094"
                           y3="5.81937"
                           yFract="0.64874184"
                           z3="7.88024"
                           zFract="0.34799386"/>
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                           xFract="0.14107837"
                           y3="8.03829"
                           yFract="0.89610646"
                           z3="8.0537"
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                           xFract="0.38807831"
                           y3="5.82461"
                           yFract="0.64932599"
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                           zFract="0.35276574"/>
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                           xFract="0.39250903"
                           y3="8.02561"
                           yFract="0.8946929"
                           z3="8.10372"
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                           xFract="0.66843382"
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                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08984"
                           xFract="0.07153598"
                           y3="0.6089"
                           yFract="0.06788001"
                           z3="5.39009"
                           zFract="0.24997886"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36684"
                           xFract="0.07000992"
                           y3="2.85929"
                           yFract="0.3187529"
                           z3="5.51183"
                           zFract="0.24827565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6501"
                           xFract="0.31755574"
                           y3="0.63531"
                           yFract="0.07082419"
                           z3="5.51877"
                           zFract="0.2486143"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95135"
                           xFract="0.31932616"
                           y3="2.86855"
                           yFract="0.3197852"
                           z3="5.70749"
                           zFract="0.25002784"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19009"
                           xFract="0.14093073"
                           y3="1.27448"
                           yFract="0.1420787"
                           z3="7.58642"
                           zFract="0.34924854"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51791"
                           xFract="0.14156116"
                           y3="3.5745"
                           yFract="0.39848432"
                           z3="7.74043"
                           zFract="0.34883732"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84302"
                           xFract="0.39770427"
                           y3="1.26855"
                           yFract="0.14141762"
                           z3="7.74009"
                           zFract="0.34884886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10871"
                           xFract="0.39505218"
                           y3="3.51953"
                           yFract="0.39235628"
                           z3="7.87125"
                           zFract="0.34762145"/>
                     <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="3.62913"
                           xFract="0.06752118"
                           y3="5.10141"
                           yFract="0.56870385"
                           z3="5.73932"
                           zFract="0.25161477"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92246"
                           xFract="0.06781188"
                           y3="7.34751"
                           yFract="0.81909849"
                           z3="5.79769"
                           zFract="0.24688374"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22721"
                           xFract="0.31915981"
                           y3="5.09247"
                           yFract="0.56770722"
                           z3="5.83684"
                           zFract="0.24873094"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51026"
                           xFract="0.31927256"
                           y3="7.32388"
                           yFract="0.81646422"
                           z3="5.99104"
                           zFract="0.24857245"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79563"
                           xFract="0.14038347"
                           y3="5.81987"
                           yFract="0.64879758"
                           z3="7.8805"
                           zFract="0.34800467"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07707"
                           xFract="0.14108526"
                           y3="8.03787"
                           yFract="0.89605964"
                           z3="8.05323"
                           zFract="0.34874691"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36093"
                           xFract="0.38811321"
                           y3="5.82426"
                           yFract="0.64928698"
                           z3="8.13863"
                           zFract="0.35276586"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67123"
                           xFract="0.39256376"
                           y3="8.02499"
                           yFract="0.89462378"
                           z3="8.10403"
                           zFract="0.34367814"/>
                     <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="6.21292"
                           xFract="0.56684885"
                           y3="0.60723"
                           yFract="0.06769384"
                           z3="5.7179"
                           zFract="0.25065505"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52301"
                           xFract="0.5679128"
                           y3="2.86858"
                           yFract="0.31978855"
                           z3="5.83228"
                           zFract="0.24849103"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82803"
                           xFract="0.81883148"
                           y3="0.62174"
                           yFract="0.06931141"
                           z3="5.81064"
                           zFract="0.24745754"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08738"
                           xFract="0.8153966"
                           y3="2.87578"
                           yFract="0.3205912"
                           z3="5.99481"
                           zFract="0.24874271"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4345"
                           xFract="0.64807464"
                           y3="1.27096"
                           yFract="0.14168629"
                           z3="7.82231"
                           zFract="0.34524373"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73448"
                           xFract="0.64989666"
                           y3="3.50106"
                           yFract="0.39029725"
                           z3="8.06567"
                           zFract="0.34924243"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9915"
                           xFract="0.89456615"
                           y3="1.2832"
                           yFract="0.1430508"
                           z3="7.99474"
                           zFract="0.34597504"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27365"
                           xFract="0.89424427"
                           y3="3.52087"
                           yFract="0.39250566"
                           z3="8.11063"
                           zFract="0.34400239"/>
                     <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="8.79808"
                           xFract="0.56631125"
                           y3="5.11697"
                           yFract="0.57043847"
                           z3="6.05689"
                           zFract="0.25164701"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11145"
                           xFract="0.56970249"
                           y3="7.34212"
                           yFract="0.81849761"
                           z3="6.15669"
                           zFract="0.24884655"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39715"
                           xFract="0.81784622"
                           y3="5.11162"
                           yFract="0.56984206"
                           z3="6.1515"
                           zFract="0.24861712"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67922"
                           xFract="0.81797141"
                           y3="7.3411"
                           yFract="0.8183839"
                           z3="6.31511"
                           zFract="0.24890836"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95771"
                           xFract="0.64175247"
                           y3="5.77703"
                           yFract="0.64402179"
                           z3="8.19876"
                           zFract="0.34818681"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27607"
                           xFract="0.64297557"
                           y3="8.04991"
                           yFract="0.89740185"
                           z3="8.38387"
                           zFract="0.34931456"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59062"
                           xFract="0.8964092"
                           y3="5.77437"
                           yFract="0.64372525"
                           z3="8.38028"
                           zFract="0.34915255"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86924"
                           xFract="0.89328773"
                           y3="8.05631"
                           yFract="0.89811532"
                           z3="8.44963"
                           zFract="0.34492181"/>
                     <atom elementType="Cl"
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                           x3="3.43356"
                           xFract="0.22190467"
                           y3="1.98085"
                           yFract="0.22082464"
                           z3="9.55858"
                           zFract="0.43746732"/>
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                           x3="7.32219"
                           xFract="0.48943441"
                           y3="3.93224"
                           yFract="0.43836508"
                           z3="9.90227"
                           zFract="0.43919243"/>
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                           x3="11.11995"
                           xFract="0.71751374"
                           y3="6.43587"
                           yFract="0.7174691"
                           z3="10.20225"
                           zFract="0.43819655"/>
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                           id="a68"
                           x3="5.95624"
                           xFract="0.20993595"
                           y3="6.58768"
                           yFract="0.73439284"
                           z3="8.92837"
                           zFract="0.39278003"/>
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                     <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"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <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"
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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="1.08937"
                           xFract="0.07150832"
                           y3="0.60858"
                           yFract="0.06784434"
                           z3="5.3898"
                           zFract="0.24996708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36729"
                           xFract="0.07005787"
                           y3="2.85921"
                           yFract="0.31874398"
                           z3="5.51152"
                           zFract="0.24825987"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64969"
                           xFract="0.31753998"
                           y3="0.63488"
                           yFract="0.07077626"
                           z3="5.51841"
                           zFract="0.24859923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95121"
                           xFract="0.3193465"
                           y3="2.86794"
                           yFract="0.3197172"
                           z3="5.7077"
                           zFract="0.25003917"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19021"
                           xFract="0.14095233"
                           y3="1.2743"
                           yFract="0.14205863"
                           z3="7.58602"
                           zFract="0.34922964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51759"
                           xFract="0.14152301"
                           y3="3.57463"
                           yFract="0.39849881"
                           z3="7.7408"
                           zFract="0.34885548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84235"
                           xFract="0.39766005"
                           y3="1.26818"
                           yFract="0.14137637"
                           z3="7.73975"
                           zFract="0.34883538"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10826"
                           xFract="0.3950059"
                           y3="3.51958"
                           yFract="0.39236185"
                           z3="7.87196"
                           zFract="0.34765615"/>
                     <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="3.62994"
                           xFract="0.06760225"
                           y3="5.10136"
                           yFract="0.56869827"
                           z3="5.73989"
                           zFract="0.25163939"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92201"
                           xFract="0.06775617"
                           y3="7.34773"
                           yFract="0.81912301"
                           z3="5.79729"
                           zFract="0.24686581"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22715"
                           xFract="0.3191679"
                           y3="5.09222"
                           yFract="0.56767935"
                           z3="5.83682"
                           zFract="0.24873059"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51067"
                           xFract="0.31930608"
                           y3="7.32399"
                           yFract="0.81647648"
                           z3="5.99059"
                           zFract="0.24854987"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79575"
                           xFract="0.14041784"
                           y3="5.81946"
                           yFract="0.64875187"
                           z3="7.87998"
                           zFract="0.3479805"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07763"
                           xFract="0.14117049"
                           y3="8.03731"
                           yFract="0.89599721"
                           z3="8.05263"
                           zFract="0.34871794"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36132"
                           xFract="0.38818534"
                           y3="5.82364"
                           yFract="0.64921786"
                           z3="8.1384"
                           zFract="0.35275493"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67115"
                           xFract="0.39256658"
                           y3="8.0248"
                           yFract="0.8946026"
                           z3="8.10419"
                           zFract="0.34368623"/>
                     <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="6.21188"
                           xFract="0.56678219"
                           y3="0.60662"
                           yFract="0.06762584"
                           z3="5.71792"
                           zFract="0.25066001"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52261"
                           xFract="0.56789579"
                           y3="2.86819"
                           yFract="0.31974507"
                           z3="5.83215"
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.08845"
                           xFract="0.07145326"
                           y3="0.60797"
                           yFract="0.06777634"
                           z3="5.38923"
                           zFract="0.24994387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36818"
                           xFract="0.07015334"
                           y3="2.85904"
                           yFract="0.31872503"
                           z3="5.51093"
                           zFract="0.24822977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6489"
                           xFract="0.31750971"
                           y3="0.63405"
                           yFract="0.07068373"
                           z3="5.51772"
                           zFract="0.24857036"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95093"
                           xFract="0.31938496"
                           y3="2.86676"
                           yFract="0.31958565"
                           z3="5.70811"
                           zFract="0.25006128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19042"
                           xFract="0.14099206"
                           y3="1.27395"
                           yFract="0.14201961"
                           z3="7.58524"
                           zFract="0.34919284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51695"
                           xFract="0.1414467"
                           y3="3.57489"
                           yFract="0.3985278"
                           z3="7.74152"
                           zFract="0.34889084"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84105"
                           xFract="0.39757381"
                           y3="1.26747"
                           yFract="0.14129722"
                           z3="7.73909"
                           zFract="0.3488092"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10738"
                           xFract="0.39491584"
                           y3="3.51967"
                           yFract="0.39237189"
                           z3="7.87333"
                           zFract="0.34772313"/>
                     <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="3.63153"
                           xFract="0.06776095"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.74099"
                           zFract="0.25168682"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92113"
                           xFract="0.06764778"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79651"
                           zFract="0.24683087"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22702"
                           xFract="0.31918198"
                           y3="5.09174"
                           yFract="0.56762584"
                           z3="5.83679"
                           zFract="0.24873035"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51148"
                           xFract="0.31937272"
                           y3="7.3242"
                           yFract="0.81649989"
                           z3="5.98972"
                           zFract="0.24850616"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79598"
                           xFract="0.14048394"
                           y3="5.81867"
                           yFract="0.6486638"
                           z3="7.87896"
                           zFract="0.34793306"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07872"
                           xFract="0.14133638"
                           y3="8.03622"
                           yFract="0.8958757"
                           z3="8.05148"
                           zFract="0.34866239"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36208"
                           xFract="0.38832655"
                           y3="5.82242"
                           yFract="0.64908185"
                           z3="8.13794"
                           zFract="0.35273308"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39257304"
                           y3="8.02444"
                           yFract="0.89456246"
                           z3="8.1045"
                           zFract="0.34370185"/>
                     <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="6.20987"
                           xFract="0.56665453"
                           y3="0.60542"
                           yFract="0.06749206"
                           z3="5.71795"
                           zFract="0.25066923"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52182"
                           xFract="0.56786219"
                           y3="2.86742"
                           yFract="0.31965923"
                           z3="5.83188"
                           zFract="0.24847754"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82715"
                           xFract="0.81878584"
                           y3="0.62103"
                           yFract="0.06923226"
                           z3="5.8109"
                           zFract="0.24747352"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08619"
                           xFract="0.81533988"
                           y3="2.87473"
                           yFract="0.32047415"
                           z3="5.99645"
                           zFract="0.24882522"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4322"
                           xFract="0.64794616"
                           y3="1.26927"
                           yFract="0.14149789"
                           z3="7.82247"
                           zFract="0.34526073"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73328"
                           xFract="0.64973735"
                           y3="3.50184"
                           yFract="0.3903842"
                           z3="8.0662"
                           zFract="0.34926958"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98989"
                           xFract="0.89445272"
                           y3="1.28244"
                           yFract="0.14296607"
                           z3="7.99499"
                           zFract="0.34599274"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27191"
                           xFract="0.89408052"
                           y3="3.52079"
                           yFract="0.39249674"
                           z3="8.11092"
                           zFract="0.34402122"/>
                     <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"
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                           yFract="0.66843362"
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                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <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 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0866"
                           xFract="0.07120335"
                           y3="0.60925"
                           yFract="0.06791903"
                           z3="5.38782"
                           zFract="0.24988059"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3676"
                           xFract="0.07010171"
                           y3="2.85896"
                           yFract="0.31871611"
                           z3="5.51168"
                           zFract="0.24826694"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64764"
                           xFract="0.31746954"
                           y3="0.63258"
                           yFract="0.07051985"
                           z3="5.51681"
                           zFract="0.24853354"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95031"
                           xFract="0.31937778"
                           y3="2.86581"
                           yFract="0.31947975"
                           z3="5.70923"
                           zFract="0.25011746"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18942"
                           xFract="0.1409004"
                           y3="1.27386"
                           yFract="0.14200958"
                           z3="7.5844"
                           zFract="0.34915627"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51629"
                           xFract="0.14138402"
                           y3="3.57487"
                           yFract="0.39852557"
                           z3="7.74278"
                           zFract="0.34895218"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83983"
                           xFract="0.39752752"
                           y3="1.26618"
                           yFract="0.14115341"
                           z3="7.73882"
                           zFract="0.34880215"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10518"
                           xFract="0.39468041"
                           y3="3.52008"
                           yFract="0.39241759"
                           z3="7.87471"
                           zFract="0.34779386"/>
                     <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="3.63132"
                           xFract="0.06780006"
                           y3="5.1002"
                           yFract="0.56856896"
                           z3="5.74156"
                           zFract="0.25171609"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92066"
                           xFract="0.06756736"
                           y3="7.34878"
                           yFract="0.81924006"
                           z3="5.79674"
                           zFract="0.24684202"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22708"
                           xFract="0.31927275"
                           y3="5.09021"
                           yFract="0.56745527"
                           z3="5.83732"
                           zFract="0.24875772"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51175"
                           xFract="0.31942547"
                           y3="7.32372"
                           yFract="0.81644638"
                           z3="5.98896"
                           zFract="0.24847035"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79686"
                           xFract="0.14058733"
                           y3="5.81834"
                           yFract="0.64862702"
                           z3="7.87896"
                           zFract="0.34793107"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07947"
                           xFract="0.14150384"
                           y3="8.03451"
                           yFract="0.89568507"
                           z3="8.05005"
                           zFract="0.34859566"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36287"
                           xFract="0.38847955"
                           y3="5.82104"
                           yFract="0.64892801"
                           z3="8.13656"
                           zFract="0.35266804"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39262413"
                           y3="8.02352"
                           yFract="0.8944599"
                           z3="8.10368"
                           zFract="0.34366473"/>
                     <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="6.2094"
                           xFract="0.56671128"
                           y3="0.60358"
                           yFract="0.06728694"
                           z3="5.7181"
                           zFract="0.25068073"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52073"
                           xFract="0.56782679"
                           y3="2.86616"
                           yFract="0.31951876"
                           z3="5.8320"
                           zFract="0.24848845"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82544"
                           xFract="0.81868052"
                           y3="0.61995"
                           yFract="0.06911186"
                           z3="5.81138"
                           zFract="0.24750289"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08515"
                           xFract="0.81530266"
                           y3="2.87359"
                           yFract="0.32034706"
                           z3="5.99679"
                           zFract="0.24884616"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42982"
                           xFract="0.6478255"
                           y3="1.2673"
                           yFract="0.14127827"
                           z3="7.8224"
                           zFract="0.34526759"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73262"
                           xFract="0.64970187"
                           y3="3.50133"
                           yFract="0.39032735"
                           z3="8.0662"
                           zFract="0.34927234"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98888"
                           xFract="0.89440229"
                           y3="1.28159"
                           yFract="0.14287132"
                           z3="7.99545"
                           zFract="0.34601876"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27048"
                           xFract="0.89402003"
                           y3="3.51939"
                           yFract="0.39234067"
                           z3="8.11021"
                           zFract="0.34399421"/>
                     <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="8.79588"
                           xFract="0.56629183"
                           y3="5.11349"
                           yFract="0.57005052"
                           z3="6.05825"
                           zFract="0.2517233"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11135"
                           xFract="0.57003045"
                           y3="7.33604"
                           yFract="0.81781981"
                           z3="6.15471"
                           zFract="0.24876364"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39738"
                           xFract="0.81799673"
                           y3="5.10931"
                           yFract="0.56958454"
                           z3="6.1511"
                           zFract="0.24860146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6795"
                           xFract="0.81828946"
                           y3="7.33586"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="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 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="68">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="68">0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="68">0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="68">0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="68">0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-95.53749627</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-95.50302481</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-95.52600578</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5124</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1149226E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <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="1.08662"
                        xFract="0.07119196"
                        y3="0.60949"
                        yFract="0.06794579"
                        z3="5.38801"
                        zFract="0.24988909"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36705"
                        xFract="0.07006576"
                        y3="2.85865"
                        yFract="0.31868155"
                        z3="5.51195"
                        zFract="0.24828177"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64761"
                        xFract="0.31747553"
                        y3="0.63242"
                        yFract="0.07050202"
                        z3="5.51692"
                        zFract="0.24853908"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94995"
                        xFract="0.31934742"
                        y3="2.86573"
                        yFract="0.31947083"
                        z3="5.70921"
                        zFract="0.25011769"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18868"
                        xFract="0.14084719"
                        y3="1.27353"
                        yFract="0.14197279"
                        z3="7.58433"
                        zFract="0.34915565"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51622"
                        xFract="0.14139669"
                        y3="3.57452"
                        yFract="0.39848655"
                        z3="7.74291"
                        zFract="0.3489591"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.83956"
                        xFract="0.39751808"
                        y3="1.26588"
                        yFract="0.14111997"
                        z3="7.73891"
                        zFract="0.34880767"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10484"
                        xFract="0.3946692"
                        y3="3.51969"
                        yFract="0.39237412"
                        z3="7.87437"
                        zFract="0.34777946"/>
                  <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="3.63059"
                        xFract="0.06775338"
                        y3="5.09977"
                        yFract="0.56852102"
                        z3="5.74117"
                        zFract="0.25170052"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92114"
                        xFract="0.06764875"
                        y3="7.34815"
                        yFract="0.81916983"
                        z3="5.79709"
                        zFract="0.24685819"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22705"
                        xFract="0.31928373"
                        y3="5.08996"
                        yFract="0.5674274"
                        z3="5.8373"
                        zFract="0.24875728"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.5111"
                        xFract="0.31938541"
                        y3="7.32331"
                        yFract="0.81640068"
                        z3="5.98884"
                        zFract="0.24846725"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.7970"
                        xFract="0.14059587"
                        y3="5.81843"
                        yFract="0.64863705"
                        z3="7.87957"
                        zFract="0.34795928"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.07918"
                        xFract="0.14145248"
                        y3="8.03493"
                        yFract="0.89573189"
                        z3="8.04978"
                        zFract="0.34858306"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.36285"
                        xFract="0.38849706"
                        y3="5.82069"
                        yFract="0.64888899"
                        z3="8.13583"
                        zFract="0.35263427"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67101"
                        xFract="0.39264912"
                        y3="8.02307"
                        yFract="0.89440974"
                        z3="8.1032"
                        zFract="0.34364285"/>
                  <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="6.20992"
                        xFract="0.56676932"
                        y3="0.60344"
                        yFract="0.06727133"
                        z3="5.71779"
                        zFract="0.25066485"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52043"
                        xFract="0.56782167"
                        y3="2.86573"
                        yFract="0.31947083"
                        z3="5.83244"
                        zFract="0.24851078"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82506"
                        xFract="0.81864767"
                        y3="0.61988"
                        yFract="0.06910406"
                        z3="5.81138"
                        zFract="0.2475041"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08507"
                        xFract="0.8153188"
                        y3="2.87316"
                        yFract="0.32029912"
                        z3="5.99589"
                        zFract="0.24880467"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.4299"
                        xFract="0.64782379"
                        y3="1.26747"
                        yFract="0.14129722"
                        z3="7.82264"
                        zFract="0.34527839"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.73204"
                        xFract="0.64969856"
                        y3="3.50038"
                        yFract="0.39022144"
                        z3="8.0665"
                        zFract="0.34928974"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98875"
                        xFract="0.89442471"
                        y3="1.28096"
                        yFract="0.14280108"
                        z3="7.99535"
                        zFract="0.34601548"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27046"
                        xFract="0.89405308"
                        y3="3.51876"
                        yFract="0.39227044"
                        z3="8.11037"
                        zFract="0.34400286"/>
                  <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"
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            </molecule>
         </module>
      </module>
   </module>
</module>
