<?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">2025-09-14T11:10:08.000</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="1.07715438"
                        xFract="0.06963285"
                        y3="0.62108919"
                        yFract="0.06923886"
                        z3="5.3867611"
                        zFract="0.24983815"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35849227"
                        xFract="0.06982779"
                        y3="2.84803873"
                        yFract="0.31749861"
                        z3="5.53179199"
                        zFract="0.24925973"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64639843"
                        xFract="0.31788509"
                        y3="0.62293563"
                        yFract="0.0694447"
                        z3="5.53202171"
                        zFract="0.24927046"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92862299"
                        xFract="0.31811793"
                        y3="2.85074613"
                        yFract="0.31780043"
                        z3="5.68165998"
                        zFract="0.24890528"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.17503387"
                        xFract="0.14048783"
                        y3="1.25624713"
                        yFract="0.1400461"
                        z3="7.5967249"
                        zFract="0.34980831"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52096984"
                        xFract="0.14264525"
                        y3="3.56030413"
                        yFract="0.39690177"
                        z3="7.74576233"
                        zFract="0.34910362"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84265663"
                        xFract="0.39723677"
                        y3="1.27633616"
                        yFract="0.14228562"
                        z3="7.74586423"
                        zFract="0.34910916"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.13341984"
                        xFract="0.39593664"
                        y3="3.54661573"
                        yFract="0.39537579"
                        z3="7.83581793"
                        zFract="0.34583431"/>
                  <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="3.61518706"
                        xFract="0.06711974"
                        y3="5.08436818"
                        yFract="0.56680403"
                        z3="5.72134771"
                        zFract="0.25083608"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92023969"
                        xFract="0.06813076"
                        y3="7.33790273"
                        yFract="0.81802747"
                        z3="5.81811814"
                        zFract="0.24786937"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.21958727"
                        xFract="0.31839232"
                        y3="5.09302186"
                        yFract="0.56776874"
                        z3="5.81812947"
                        zFract="0.24786982"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50469879"
                        xFract="0.31810913"
                        y3="7.33515039"
                        yFract="0.81772064"
                        z3="5.9807569"
                        zFract="0.24808483"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.82241399"
                        xFract="0.14508258"
                        y3="5.78187243"
                        yFract="0.64456162"
                        z3="7.85072033"
                        zFract="0.34658675"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.07890933"
                        xFract="0.14349234"
                        y3="7.99772524"
                        yFract="0.89158431"
                        z3="8.01637035"
                        zFract="0.34707073"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.36954335"
                        xFract="0.39209442"
                        y3="5.76756023"
                        yFract="0.6429661"
                        z3="8.01622207"
                        zFract="0.34706422"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.64291839"
                        xFract="0.39158083"
                        y3="7.99340777"
                        yFract="0.891103"
                        z3="8.11862528"
                        zFract="0.34450074"/>
                  <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="6.21113706"
                        xFract="0.56711974"
                        y3="0.59924818"
                        yFract="0.06680403"
                        z3="5.72134771"
                        zFract="0.25083608"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.51618969"
                        xFract="0.56813076"
                        y3="2.85278273"
                        yFract="0.31802747"
                        z3="5.81811814"
                        zFract="0.24786937"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81553727"
                        xFract="0.81839232"
                        y3="0.60790186"
                        yFract="0.06776874"
                        z3="5.81812947"
                        zFract="0.24786982"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.10064879"
                        xFract="0.81810913"
                        y3="2.85003039"
                        yFract="0.31772064"
                        z3="5.9807569"
                        zFract="0.24808483"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.41836399"
                        xFract="0.64508258"
                        y3="1.29675243"
                        yFract="0.14456162"
                        z3="7.85072033"
                        zFract="0.34658675"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.67485933"
                        xFract="0.64349234"
                        y3="3.51260524"
                        yFract="0.39158431"
                        z3="8.01637035"
                        zFract="0.34707073"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.96549335"
                        xFract="0.89209442"
                        y3="1.28244023"
                        yFract="0.1429661"
                        z3="8.01622207"
                        zFract="0.34706422"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.23886839"
                        xFract="0.89158083"
                        y3="3.50828777"
                        yFract="0.391103"
                        z3="8.11862528"
                        zFract="0.34450074"/>
                  <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="8.82626038"
                        xFract="0.56963285"
                        y3="5.10620919"
                        yFract="0.56923886"
                        z3="6.0198691"
                        zFract="0.24983815"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10759827"
                        xFract="0.56982779"
                        y3="7.33315873"
                        yFract="0.81749861"
                        z3="6.16489999"
                        zFract="0.24925973"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39550443"
                        xFract="0.81788509"
                        y3="5.10805563"
                        yFract="0.5694447"
                        z3="6.16512971"
                        zFract="0.24927046"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67772899"
                        xFract="0.81811793"
                        y3="7.33586613"
                        yFract="0.81780043"
                        z3="6.31476798"
                        zFract="0.24890528"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.92413987"
                        xFract="0.64048783"
                        y3="5.74136713"
                        yFract="0.6400461"
                        z3="8.2298329"
                        zFract="0.34980831"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27007584"
                        xFract="0.64264525"
                        y3="8.04542413"
                        yFract="0.89690177"
                        z3="8.37887033"
                        zFract="0.34910362"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.59176263"
                        xFract="0.89723677"
                        y3="5.76145616"
                        yFract="0.64228562"
                        z3="8.37897223"
                        zFract="0.34910916"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.88252584"
                        xFract="0.89593664"
                        y3="8.03173573"
                        yFract="0.89537579"
                        z3="8.46892593"
                        zFract="0.34583431"/>
                  <atom elementType="Cl"
                        id="a65"
                        x3="3.39311636"
                        xFract="0.21894315"
                        y3="1.96377938"
                        yFract="0.21892161"
                        z3="9.57038741"
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                        xFract="0.73056109"
                        y3="2.04661569"
                        yFract="0.22815618"
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                        id="a68"
                        x3="6.13341979"
                        xFract="0.24044952"
                        y3="6.34661568"
                        yFract="0.70751905"
                        z3="9.03581793"
                        zFract="0.39773751"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a21" order="S"/>
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                  <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="a8 a21" order="S"/>
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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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                        x3="10.10064879"
                        xFract="0.81810913"
                        y3="2.85003039"
                        yFract="0.31772064"
                        z3="5.9807569"
                        zFract="0.24808483"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.41836399"
                        xFract="0.64508258"
                        y3="1.29675243"
                        yFract="0.14456162"
                        z3="7.85072033"
                        zFract="0.34658675"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.67485933"
                        xFract="0.64349234"
                        y3="3.51260524"
                        yFract="0.39158431"
                        z3="8.01637035"
                        zFract="0.34707073"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.96549335"
                        xFract="0.89209442"
                        y3="1.28244023"
                        yFract="0.1429661"
                        z3="8.01622207"
                        zFract="0.34706422"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.23886839"
                        xFract="0.89158083"
                        y3="3.50828777"
                        yFract="0.391103"
                        z3="8.11862528"
                        zFract="0.34450074"/>
                  <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="8.82626038"
                        xFract="0.56963285"
                        y3="5.10620919"
                        yFract="0.56923886"
                        z3="6.0198691"
                        zFract="0.24983815"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10759827"
                        xFract="0.56982779"
                        y3="7.33315873"
                        yFract="0.81749861"
                        z3="6.16489999"
                        zFract="0.24925973"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39550443"
                        xFract="0.81788509"
                        y3="5.10805563"
                        yFract="0.5694447"
                        z3="6.16512971"
                        zFract="0.24927046"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67772899"
                        xFract="0.81811793"
                        y3="7.33586613"
                        yFract="0.81780043"
                        z3="6.31476798"
                        zFract="0.24890528"/>
                  <atom elementType="Cu"
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                        x3="9.92413987"
                        xFract="0.64048783"
                        y3="5.74136713"
                        yFract="0.6400461"
                        z3="8.2298329"
                        zFract="0.34980831"/>
                  <atom elementType="Cu"
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                        x3="11.27007584"
                        xFract="0.64264525"
                        y3="8.04542413"
                        yFract="0.89690177"
                        z3="8.37887033"
                        zFract="0.34910362"/>
                  <atom elementType="Cu"
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                        x3="12.59176263"
                        xFract="0.89723677"
                        y3="5.76145616"
                        yFract="0.64228562"
                        z3="8.37897223"
                        zFract="0.34910916"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.88252584"
                        xFract="0.89593664"
                        y3="8.03173573"
                        yFract="0.89537579"
                        z3="8.46892593"
                        zFract="0.34583431"/>
                  <atom elementType="Cl"
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                        x3="3.39311636"
                        xFract="0.21894315"
                        y3="1.96377938"
                        yFract="0.21892161"
                        z3="9.57038741"
                        zFract="0.43816924"/>
                  <atom elementType="Cl"
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                        x3="11.14222236"
                        xFract="0.71894315"
                        y3="6.44889938"
                        yFract="0.71892161"
                        z3="10.20349541"
                        zFract="0.43816924"/>
                  <atom elementType="H"
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                        x3="8.73341984"
                        xFract="0.73056109"
                        y3="2.04661573"
                        yFract="0.22815618"
                        z3="9.03581793"
                        zFract="0.39741665"/>
                  <atom elementType="H"
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                        x3="6.13341983"
                        xFract="0.24044952"
                        y3="6.34661573"
                        yFract="0.70751906"
                        z3="9.03581793"
                        zFract="0.39773751"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
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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="a4 a8" order="S"/>
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                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
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                  <bond atomRefs2="a26 a30" order="S"/>
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                  <bond atomRefs2="a28 a32" order="S"/>
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                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
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                  <bond atomRefs2="a30 a32" order="S"/>
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                  <bond atomRefs2="a34 a37" order="S"/>
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                  <bond atomRefs2="a35 a37" order="S"/>
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                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
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                  <bond atomRefs2="a46 a67" order="S"/>
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                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
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                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="H2Cl2Cu64">
                  <atomArray count="2 2 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4137.849999999996</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">720.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 2 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07715"
                           xFract="0.06963238"
                           y3="0.62109"
                           yFract="0.06923895"
                           z3="5.38676"
                           zFract="0.24983811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35849"
                           xFract="0.0698275"
                           y3="2.84804"
                           yFract="0.31749875"
                           z3="5.53179"
                           zFract="0.24925964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6464"
                           xFract="0.317885"
                           y3="0.62294"
                           yFract="0.06944519"
                           z3="5.53202"
                           zFract="0.24927037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92862"
                           xFract="0.31811743"
                           y3="2.85075"
                           yFract="0.31780086"
                           z3="5.68166"
                           zFract="0.24890528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17503"
                           xFract="0.1404873"
                           y3="1.25625"
                           yFract="0.14004642"
                           z3="7.59672"
                           zFract="0.34980809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52097"
                           xFract="0.1426455"
                           y3="3.5603"
                           yFract="0.39690131"
                           z3="7.74576"
                           zFract="0.34910352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84266"
                           xFract="0.39723688"
                           y3="1.27634"
                           yFract="0.14228605"
                           z3="7.74586"
                           zFract="0.34910894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13342"
                           xFract="0.39593642"
                           y3="3.54662"
                           yFract="0.39537627"
                           z3="7.83582"
                           zFract="0.3458344"/>
                     <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="3.61519"
                           xFract="0.06711992"
                           y3="5.08437"
                           yFract="0.56680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92024"
                           xFract="0.06813094"
                           y3="7.3379"
                           yFract="0.81802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21959"
                           xFract="0.31839269"
                           y3="5.09302"
                           yFract="0.56776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5047"
                           xFract="0.31810927"
                           y3="7.33515"
                           yFract="0.8177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82241"
                           xFract="0.14508233"
                           y3="5.78187"
                           yFract="0.64456135"
                           z3="7.85072"
                           zFract="0.34658675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07891"
                           xFract="0.14349214"
                           y3="7.99773"
                           yFract="0.89158484"
                           z3="8.01637"
                           zFract="0.3470707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36954"
                           xFract="0.39209411"
                           y3="5.76756"
                           yFract="0.64296607"
                           z3="8.01622"
                           zFract="0.34706413"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64292"
                           xFract="0.39158086"
                           y3="7.99341"
                           yFract="0.89110325"
                           z3="8.11863"
                           zFract="0.34450095"/>
                     <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="6.21114"
                           xFract="0.56711992"
                           y3="0.59925"
                           yFract="0.06680423"
                           z3="5.72135"
                           zFract="0.25083618"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51619"
                           xFract="0.56813094"
                           y3="2.85278"
                           yFract="0.31802717"
                           z3="5.81812"
                           zFract="0.24786946"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81554"
                           xFract="0.81839269"
                           y3="0.6079"
                           yFract="0.06776853"
                           z3="5.81813"
                           zFract="0.24786984"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10065"
                           xFract="0.81810927"
                           y3="2.85003"
                           yFract="0.3177206"
                           z3="5.98076"
                           zFract="0.24808497"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41836"
                           xFract="0.64508233"
                           y3="1.29675"
                           yFract="0.14456135"
                           z3="7.85072"
                           zFract="0.34658675"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67486"
                           xFract="0.64349214"
                           y3="3.51261"
                           yFract="0.39158484"
                           z3="8.01637"
                           zFract="0.3470707"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96549"
                           xFract="0.89209411"
                           y3="1.28244"
                           yFract="0.14296607"
                           z3="8.01622"
                           zFract="0.34706413"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23887"
                           xFract="0.89158086"
                           y3="3.50829"
                           yFract="0.39110325"
                           z3="8.11863"
                           zFract="0.34450095"/>
                     <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="8.82626"
                           xFract="0.56963277"
                           y3="5.10621"
                           yFract="0.56923895"
                           z3="6.01987"
                           zFract="0.24983819"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1076"
                           xFract="0.56982789"
                           y3="7.33316"
                           yFract="0.81749875"
                           z3="6.1649"
                           zFract="0.24925972"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3955"
                           xFract="0.81788442"
                           y3="5.10806"
                           yFract="0.56944519"
                           z3="6.16513"
                           zFract="0.24927048"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67773"
                           xFract="0.81811781"
                           y3="7.33587"
                           yFract="0.81780086"
                           z3="6.31477"
                           zFract="0.24890537"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.92414"
                           xFract="0.64048768"
                           y3="5.74137"
                           yFract="0.64004642"
                           z3="8.22983"
                           zFract="0.34980817"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27008"
                           xFract="0.64264588"
                           y3="8.04542"
                           yFract="0.89690131"
                           z3="8.37887"
                           zFract="0.3491036"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59176"
                           xFract="0.8972363"
                           y3="5.76146"
                           yFract="0.64228605"
                           z3="8.37897"
                           zFract="0.34910906"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88253"
                           xFract="0.89593681"
                           y3="8.03174"
                           yFract="0.89537627"
                           z3="8.46893"
                           zFract="0.34583448"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.39312"
                           xFract="0.21894347"
                           y3="1.96378"
                           yFract="0.21892168"
                           z3="9.57039"
                           zFract="0.43816935"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="11.14222"
                           xFract="0.71894289"
                           y3="6.4489"
                           yFract="0.71892168"
                           z3="10.2035"
                           zFract="0.43816946"/>
                     <atom elementType="H"
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                  <formula concise="H2Cl2Cu64">
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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="0.31781201"
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                           z3="7.7458"
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu64">
                     <atomArray count="2 2 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07389"
                           xFract="0.06941055"
                           y3="0.61941"
                           yFract="0.06905166"
                           z3="5.39209"
                           zFract="0.25010163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35746"
                           xFract="0.06971128"
                           y3="2.84834"
                           yFract="0.3175322"
                           z3="5.53161"
                           zFract="0.24925362"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64648"
                           xFract="0.31793494"
                           y3="0.62218"
                           yFract="0.06936046"
                           z3="5.53162"
                           zFract="0.24925255"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92888"
                           xFract="0.3181209"
                           y3="2.85114"
                           yFract="0.31784434"
                           z3="5.6833"
                           zFract="0.24898121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17539"
                           xFract="0.14053098"
                           y3="1.25609"
                           yFract="0.14002858"
                           z3="7.59541"
                           zFract="0.34974555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52069"
                           xFract="0.14264953"
                           y3="3.55974"
                           yFract="0.39683888"
                           z3="7.74548"
                           zFract="0.34909206"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84264"
                           xFract="0.39722329"
                           y3="1.27655"
                           yFract="0.14230946"
                           z3="7.74562"
                           zFract="0.34909734"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13002"
                           xFract="0.39573604"
                           y3="3.54431"
                           yFract="0.39511875"
                           z3="7.83209"
                           zFract="0.3456722"/>
                     <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="3.61784"
                           xFract="0.06729834"
                           y3="5.08577"
                           yFract="0.5669603"
                           z3="5.7244"
                           zFract="0.25097"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91916"
                           xFract="0.06794824"
                           y3="7.33931"
                           yFract="0.81818435"
                           z3="5.8139"
                           zFract="0.24767125"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22023"
                           xFract="0.31856895"
                           y3="5.09096"
                           yFract="0.56753888"
                           z3="5.8120"
                           zFract="0.24758241"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5073"
                           xFract="0.31827119"
                           y3="7.33676"
                           yFract="0.81790008"
                           z3="5.97383"
                           zFract="0.24774804"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82769"
                           xFract="0.14550664"
                           y3="5.78342"
                           yFract="0.64473414"
                           z3="7.86388"
                           zFract="0.34718941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07915"
                           xFract="0.14386463"
                           y3="7.99144"
                           yFract="0.89088363"
                           z3="8.02717"
                           zFract="0.34758973"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36956"
                           xFract="0.39215157"
                           y3="5.76656"
                           yFract="0.64285459"
                           z3="8.0243"
                           zFract="0.34744671"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64703"
                           xFract="0.39183488"
                           y3="7.99599"
                           yFract="0.89139087"
                           z3="8.11793"
                           zFract="0.34445178"/>
                     <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="6.21359"
                           xFract="0.56728734"
                           y3="0.6005"
                           yFract="0.06694358"
                           z3="5.72427"
                           zFract="0.2509647"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51485"
                           xFract="0.56789868"
                           y3="2.85463"
                           yFract="0.3182334"
                           z3="5.81347"
                           zFract="0.24765099"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81599"
                           xFract="0.81853003"
                           y3="0.60621"
                           yFract="0.06758013"
                           z3="5.81302"
                           zFract="0.24763043"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10362"
                           xFract="0.81830862"
                           y3="2.85161"
                           yFract="0.31789673"
                           z3="5.97319"
                           zFract="0.24771684"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42311"
                           xFract="0.645391"
                           y3="1.29946"
                           yFract="0.14486346"
                           z3="7.86328"
                           zFract="0.34716072"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67538"
                           xFract="0.64379952"
                           y3="3.50798"
                           yFract="0.39106869"
                           z3="8.02702"
                           zFract="0.34757908"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96261"
                           xFract="0.89173797"
                           y3="1.28384"
                           yFract="0.14312215"
                           z3="8.02694"
                           zFract="0.34757555"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24322"
                           xFract="0.89185253"
                           y3="3.51097"
                           yFract="0.39140201"
                           z3="8.11801"
                           zFract="0.34445469"/>
                     <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="8.82277"
                           xFract="0.56940758"
                           y3="5.10419"
                           yFract="0.56901376"
                           z3="6.0255"
                           zFract="0.25011709"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10675"
                           xFract="0.56972518"
                           y3="7.33353"
                           yFract="0.81754"
                           z3="6.16465"
                           zFract="0.24924977"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3954"
                           xFract="0.81792251"
                           y3="5.1072"
                           yFract="0.56934932"
                           z3="6.16481"
                           zFract="0.24925712"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67785"
                           xFract="0.81812164"
                           y3="7.33601"
                           yFract="0.81781647"
                           z3="6.31618"
                           zFract="0.24897127"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.92456"
                           xFract="0.64050663"
                           y3="5.74176"
                           yFract="0.6400899"
                           z3="8.22824"
                           zFract="0.34973134"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2702"
                           xFract="0.64266081"
                           y3="8.04536"
                           yFract="0.89689462"
                           z3="8.37868"
                           zFract="0.34909439"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59187"
                           xFract="0.89723694"
                           y3="5.76164"
                           yFract="0.64230611"
                           z3="8.37865"
                           zFract="0.34909335"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87933"
                           xFract="0.89574298"
                           y3="8.02966"
                           yFract="0.89514439"
                           z3="8.46506"
                           zFract="0.34566472"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.39306"
                           xFract="0.21893767"
                           y3="1.96378"
                           yFract="0.21892168"
                           z3="9.56997"
                           zFract="0.43814972"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="11.14216"
                           xFract="0.71893986"
                           y3="6.44885"
                           yFract="0.7189161"
                           z3="10.20306"
                           zFract="0.43814897"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.73039"
                           xFract="0.73031407"
                           y3="2.04579"
                           yFract="0.22806413"
                           z3="9.01823"
                           zFract="0.39659751"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.12648"
                           xFract="0.2394125"
                           y3="6.35321"
                           yFract="0.70825418"
                           z3="9.01995"
                           zFract="0.39699836"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a7 a42" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H2Cl2Cu64">
                     <atomArray count="2 2 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
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               <molecule id="calculation.position.5">
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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"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           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="1.06899"
                           xFract="0.06907683"
                           y3="0.61689"
                           yFract="0.06877074"
                           z3="5.40009"
                           zFract="0.25049717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3559"
                           xFract="0.06953494"
                           y3="2.8488"
                           yFract="0.31758348"
                           z3="5.53133"
                           zFract="0.24924416"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64661"
                           xFract="0.31801081"
                           y3="0.62104"
                           yFract="0.06923338"
                           z3="5.53102"
                           zFract="0.24922579"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92927"
                           xFract="0.31812528"
                           y3="2.85174"
                           yFract="0.31791123"
                           z3="5.68576"
                           zFract="0.24909507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17592"
                           xFract="0.14059443"
                           y3="1.25587"
                           yFract="0.14000406"
                           z3="7.59344"
                           zFract="0.3496515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52028"
                           xFract="0.14265654"
                           y3="3.5589"
                           yFract="0.39674524"
                           z3="7.74506"
                           zFract="0.34907484"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84262"
                           xFract="0.39720303"
                           y3="1.27688"
                           yFract="0.14234625"
                           z3="7.74526"
                           zFract="0.34907987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12493"
                           xFract="0.3954356"
                           y3="3.54086"
                           yFract="0.39473414"
                           z3="7.82649"
                           zFract="0.34542861"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.62182"
                           xFract="0.06756645"
                           y3="5.08787"
                           yFract="0.56719441"
                           z3="5.72898"
                           zFract="0.25117095"/>
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                           id="a26"
                           x3="4.91753"
                           xFract="0.06767351"
                           y3="7.34142"
                           yFract="0.81841957"
                           z3="5.80757"
                           zFract="0.24737397"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2212"
                           xFract="0.3188343"
                           y3="5.08787"
                           yFract="0.56719441"
                           z3="5.8028"
                           zFract="0.24715099"/>
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                           x3="7.51121"
                           xFract="0.31851532"
                           y3="7.33917"
                           yFract="0.81816874"
                           z3="5.96343"
                           zFract="0.24724237"/>
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                           id="a29"
                           x3="4.83559"
                           xFract="0.14614091"
                           y3="5.78575"
                           yFract="0.64499389"
                           z3="7.88362"
                           zFract="0.34809346"/>
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                           x3="6.07951"
                           xFract="0.14442309"
                           y3="7.98201"
                           yFract="0.88983238"
                           z3="8.04337"
                           zFract="0.34836827"/>
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                           x3="7.36958"
                           xFract="0.3922368"
                           y3="5.76506"
                           yFract="0.64268738"
                           z3="8.03642"
                           zFract="0.34802061"/>
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                           id="a32"
                           x3="8.6532"
                           xFract="0.39221584"
                           y3="7.99987"
                           yFract="0.89182341"
                           z3="8.1169"
                           zFract="0.34437893"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           zFract="0.1500042"/>
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                           zFract="0.251157"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu64">
                     <atomArray count="2 2 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
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               <molecule id="calculation.position.7">
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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="1.06493"
                           xFract="0.06879988"
                           y3="0.61481"
                           yFract="0.06853886"
                           z3="5.4067"
                           zFract="0.25082402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35462"
                           xFract="0.0693901"
                           y3="2.84918"
                           yFract="0.31762584"
                           z3="5.5311"
                           zFract="0.24923637"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64671"
                           xFract="0.31807267"
                           y3="0.6201"
                           yFract="0.06912859"
                           z3="5.53052"
                           zFract="0.24920349"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9296"
                           xFract="0.31812942"
                           y3="2.85224"
                           yFract="0.31796697"
                           z3="5.6878"
                           zFract="0.24918947"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17636"
                           xFract="0.14064751"
                           y3="1.25568"
                           yFract="0.13998288"
                           z3="7.59181"
                           zFract="0.34957369"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51993"
                           xFract="0.14266158"
                           y3="3.5582"
                           yFract="0.3966672"
                           z3="7.74472"
                           zFract="0.34906099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8426"
                           xFract="0.3971861"
                           y3="1.27715"
                           yFract="0.14237635"
                           z3="7.74497"
                           zFract="0.3490658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12072"
                           xFract="0.39518746"
                           y3="3.5380"
                           yFract="0.39441531"
                           z3="7.82185"
                           zFract="0.34522676"/>
                     <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="3.62511"
                           xFract="0.06778841"
                           y3="5.0896"
                           yFract="0.56738727"
                           z3="5.73276"
                           zFract="0.25133679"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91618"
                           xFract="0.06744583"
                           y3="7.34317"
                           yFract="0.81861466"
                           z3="5.80233"
                           zFract="0.24712788"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2220"
                           xFract="0.31905379"
                           y3="5.08531"
                           yFract="0.56690902"
                           z3="5.79519"
                           zFract="0.24679415"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51444"
                           xFract="0.31871704"
                           y3="7.34116"
                           yFract="0.81839059"
                           z3="5.95483"
                           zFract="0.24682424"/>
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                           id="a29"
                           x3="4.84213"
                           xFract="0.14666592"
                           y3="5.78768"
                           yFract="0.64520905"
                           z3="7.89995"
                           zFract="0.34884132"/>
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                           id="a30"
                           x3="6.0798"
                           xFract="0.14488371"
                           y3="7.97422"
                           yFract="0.88896395"
                           z3="8.05676"
                           zFract="0.34901177"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36959"
                           xFract="0.39230607"
                           y3="5.76383"
                           yFract="0.64255026"
                           z3="8.04645"
                           zFract="0.34849555"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65831"
                           xFract="0.3925321"
                           y3="8.00307"
                           yFract="0.89218014"
                           z3="8.11604"
                           zFract="0.3443183"/>
                     <atom elementType="Cu"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22032"
                           xFract="0.56774797"
                           y3="0.60392"
                           yFract="0.06732484"
                           z3="5.73226"
                           zFract="0.25131629"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51119"
                           xFract="0.56726501"
                           y3="2.85967"
                           yFract="0.31879526"
                           z3="5.80074"
                           zFract="0.24705292"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81724"
                           xFract="0.81890797"
                           y3="0.60158"
                           yFract="0.06706398"
                           z3="5.79902"
                           zFract="0.24697446"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11177"
                           xFract="0.81885543"
                           y3="2.85595"
                           yFract="0.31838056"
                           z3="5.95245"
                           zFract="0.24670819"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43614"
                           xFract="0.64623794"
                           y3="1.30689"
                           yFract="0.14569175"
                           z3="7.89771"
                           zFract="0.34873407"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67683"
                           xFract="0.64464437"
                           y3="3.49529"
                           yFract="0.38965401"
                           z3="8.0562"
                           zFract="0.34897191"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu64">
                     <atomArray count="2 2 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05244"
                           xFract="0.06805011"
                           y3="0.60657"
                           yFract="0.06762026"
                           z3="5.43089"
                           zFract="0.25201437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35694"
                           xFract="0.06968322"
                           y3="2.84794"
                           yFract="0.3174876"
                           z3="5.52753"
                           zFract="0.24906342"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64721"
                           xFract="0.31794941"
                           y3="0.62319"
                           yFract="0.06947306"
                           z3="5.52685"
                           zFract="0.24902385"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9243"
                           xFract="0.31777647"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.68537"
                           zFract="0.24909498"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17262"
                           xFract="0.14053366"
                           y3="1.25122"
                           yFract="0.13948568"
                           z3="7.58841"
                           zFract="0.34943163"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52054"
                           xFract="0.14256173"
                           y3="3.56106"
                           yFract="0.39698603"
                           z3="7.7453"
                           zFract="0.3490818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84728"
                           xFract="0.39767126"
                           y3="1.27656"
                           yFract="0.14231057"
                           z3="7.74562"
                           zFract="0.34908393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11806"
                           xFract="0.39515468"
                           y3="3.53396"
                           yFract="0.39396493"
                           z3="7.80773"
                           zFract="0.34457543"/>
                     <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="3.63529"
                           xFract="0.06843371"
                           y3="5.0957"
                           yFract="0.5680673"
                           z3="5.7488"
                           zFract="0.25205351"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92127"
                           xFract="0.06815609"
                           y3="7.33924"
                           yFract="0.81817655"
                           z3="5.80663"
                           zFract="0.2473225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22058"
                           xFract="0.31854836"
                           y3="5.09194"
                           yFract="0.56764813"
                           z3="5.7974"
                           zFract="0.24689138"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51463"
                           xFract="0.31869043"
                           y3="7.34197"
                           yFract="0.81848089"
                           z3="5.95691"
                           zFract="0.24692041"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8316"
                           xFract="0.14624056"
                           y3="5.77701"
                           yFract="0.64401956"
                           z3="7.91581"
                           zFract="0.34963732"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08312"
                           xFract="0.14496807"
                           y3="7.97848"
                           yFract="0.88943886"
                           z3="8.07758"
                           zFract="0.34997673"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39801"
                           xFract="0.39596899"
                           y3="5.74734"
                           yFract="0.64071195"
                           z3="8.04969"
                           zFract="0.34859385"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66412"
                           xFract="0.39290491"
                           y3="8.00647"
                           yFract="0.89255917"
                           z3="8.10999"
                           zFract="0.3440106"/>
                     <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="6.23031"
                           xFract="0.56836769"
                           y3="0.61015"
                           yFract="0.06801936"
                           z3="5.74784"
                           zFract="0.25201165"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51636"
                           xFract="0.56797245"
                           y3="2.85593"
                           yFract="0.31837833"
                           z3="5.80439"
                           zFract="0.24721635"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8161"
                           xFract="0.81842294"
                           y3="0.60833"
                           yFract="0.06781647"
                           z3="5.80272"
                           zFract="0.24714093"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11259"
                           xFract="0.81891971"
                           y3="2.85622"
                           yFract="0.31841066"
                           z3="5.95427"
                           zFract="0.24679119"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42916"
                           xFract="0.64585698"
                           y3="1.3016"
                           yFract="0.14510203"
                           z3="7.91713"
                           zFract="0.34967869"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68029"
                           xFract="0.64353224"
                           y3="3.52134"
                           yFract="0.39255806"
                           z3="8.06366"
                           zFract="0.34927016"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98317"
                           xFract="0.89442287"
                           y3="1.27128"
                           yFract="0.14172196"
                           z3="8.06314"
                           zFract="0.34924401"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2616"
                           xFract="0.89301894"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="8.11048"
                           zFract="0.34402827"/>
                     <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"
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                  <formula concise="H2Cl2Cu64">
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                     <scalar units="unit:dalton">4137.849999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.31757902"
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                     <bond atomRefs2="a36 a49" 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 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="a38 a49" 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 a53" order="S"/>
                     <bond atomRefs2="a40 a51" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu64">
                     <atomArray count="2 2 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05127"
                           xFract="0.06826021"
                           y3="0.60075"
                           yFract="0.06697145"
                           z3="5.4323"
                           zFract="0.25209395"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35876"
                           xFract="0.06986859"
                           y3="2.84777"
                           yFract="0.31746865"
                           z3="5.52426"
                           zFract="0.24890428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64783"
                           xFract="0.31793327"
                           y3="0.62456"
                           yFract="0.06962578"
                           z3="5.52384"
                           zFract="0.24887785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92209"
                           xFract="0.31764058"
                           y3="2.84797"
                           yFract="0.31749095"
                           z3="5.67955"
                           zFract="0.24882928"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18046"
                           xFract="0.14127984"
                           y3="1.25143"
                           yFract="0.13950909"
                           z3="7.59264"
                           zFract="0.3496081"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52087"
                           xFract="0.14278909"
                           y3="3.55754"
                           yFract="0.39659363"
                           z3="7.74842"
                           zFract="0.34923383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84603"
                           xFract="0.39749545"
                           y3="1.27755"
                           yFract="0.14242094"
                           z3="7.74884"
                           zFract="0.34923771"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12163"
                           xFract="0.39546923"
                           y3="3.53451"
                           yFract="0.39402625"
                           z3="7.80117"
                           zFract="0.34425491"/>
                     <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="3.63761"
                           xFract="0.0685819"
                           y3="5.09707"
                           yFract="0.56822003"
                           z3="5.75223"
                           zFract="0.25220625"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92507"
                           xFract="0.06863059"
                           y3="7.33731"
                           yFract="0.81796139"
                           z3="5.81327"
                           zFract="0.24762783"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22017"
                           xFract="0.31826883"
                           y3="5.09626"
                           yFract="0.56812973"
                           z3="5.80688"
                           zFract="0.24733232"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51271"
                           xFract="0.3185537"
                           y3="7.34109"
                           yFract="0.81838279"
                           z3="5.96754"
                           zFract="0.24742862"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8257"
                           xFract="0.14603785"
                           y3="5.77039"
                           yFract="0.64328156"
                           z3="7.9146"
                           zFract="0.34960835"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0861"
                           xFract="0.14536331"
                           y3="7.97655"
                           yFract="0.8892237"
                           z3="8.08427"
                           zFract="0.35028679"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38928"
                           xFract="0.39489021"
                           y3="5.75157"
                           yFract="0.64118351"
                           z3="8.05705"
                           zFract="0.348959"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66498"
                           xFract="0.39304358"
                           y3="8.00547"
                           yFract="0.89244769"
                           z3="8.10606"
                           zFract="0.34382449"/>
                     <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="6.23349"
                           xFract="0.56855236"
                           y3="0.61236"
                           yFract="0.06826573"
                           z3="5.7524"
                           zFract="0.25221378"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52014"
                           xFract="0.56852387"
                           y3="2.85258"
                           yFract="0.31800487"
                           z3="5.81151"
                           zFract="0.24754674"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81566"
                           xFract="0.81815273"
                           y3="0.61243"
                           yFract="0.06827354"
                           z3="5.81117"
                           zFract="0.24753377"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11092"
                           xFract="0.81886379"
                           y3="2.85432"
                           yFract="0.31819884"
                           z3="5.9658"
                           zFract="0.24734282"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43077"
                           xFract="0.64605981"
                           y3="1.30075"
                           yFract="0.14500727"
                           z3="7.92197"
                           zFract="0.34990367"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68428"
                           xFract="0.64410008"
                           y3="3.51806"
                           yFract="0.39219241"
                           z3="8.06559"
                           zFract="0.34935512"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98333"
                           xFract="0.89447887"
                           y3="1.27055"
                           yFract="0.14164058"
                           z3="8.06597"
                           zFract="0.3493782"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2625"
                           xFract="0.89317035"
                           y3="3.5208"
                           yFract="0.39249786"
                           z3="8.10654"
                           zFract="0.34384184"/>
                     <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="8.80476"
                           xFract="0.56852628"
                           y3="5.08871"
                           yFract="0.56728805"
                           z3="6.05457"
                           zFract="0.25156555"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10839"
                           xFract="0.56986594"
                           y3="7.33385"
                           yFract="0.81757567"
                           z3="6.15677"
                           zFract="0.24887297"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39671"
                           xFract="0.81794863"
                           y3="5.10901"
                           yFract="0.56955109"
                           z3="6.15657"
                           zFract="0.2488618"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67168"
                           xFract="0.81772568"
                           y3="7.3324"
                           yFract="0.81741403"
                           z3="6.31227"
                           zFract="0.24881074"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9374"
                           xFract="0.64150957"
                           y3="5.74605"
                           yFract="0.64056815"
                           z3="8.22446"
                           zFract="0.3495089"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27411"
                           xFract="0.64290883"
                           y3="8.0477"
                           yFract="0.89715548"
                           z3="8.3820"
                           zFract="0.34923574"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59619"
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                  <formula concise="H2Cl2Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
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               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.62465"
                           yFract="0.06963582"
                           z3="5.52365"
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                           yFract="0.31748091"
                           z3="5.67918"
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                           z3="7.74905"
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                           yFract="0.39402959"
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                           yFract="0.91843362"
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                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu64">
                     <atomArray count="2 2 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05342"
                           xFract="0.0684647"
                           y3="0.60081"
                           yFract="0.06697814"
                           z3="5.4307"
                           zFract="0.25201221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3586"
                           xFract="0.06986645"
                           y3="2.84753"
                           yFract="0.3174419"
                           z3="5.52379"
                           zFract="0.24888298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64822"
                           xFract="0.31799651"
                           y3="0.6241"
                           yFract="0.0695745"
                           z3="5.52338"
                           zFract="0.24885581"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92318"
                           xFract="0.31771818"
                           y3="2.84847"
                           yFract="0.31754669"
                           z3="5.67872"
                           zFract="0.24878617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18243"
                           xFract="0.14147416"
                           y3="1.25136"
                           yFract="0.13950128"
                           z3="7.59261"
                           zFract="0.34960111"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52088"
                           xFract="0.14283893"
                           y3="3.55666"
                           yFract="0.39649552"
                           z3="7.74829"
                           zFract="0.34922914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84665"
                           xFract="0.39756815"
                           y3="1.27732"
                           yFract="0.1423953"
                           z3="7.74896"
                           zFract="0.34924196"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12319"
                           xFract="0.39563168"
                           y3="3.5343"
                           yFract="0.39400284"
                           z3="7.80132"
                           zFract="0.34425783"/>
                     <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="3.6359"
                           xFract="0.06847269"
                           y3="5.09606"
                           yFract="0.56810743"
                           z3="5.75078"
                           zFract="0.25214451"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92483"
                           xFract="0.06858574"
                           y3="7.3377"
                           yFract="0.81800487"
                           z3="5.81343"
                           zFract="0.24763542"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22151"
                           xFract="0.3184339"
                           y3="5.09562"
                           yFract="0.56805838"
                           z3="5.80777"
                           zFract="0.24737149"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51322"
                           xFract="0.31865131"
                           y3="7.34022"
                           yFract="0.8182858"
                           z3="5.96886"
                           zFract="0.24749084"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82328"
                           xFract="0.14586223"
                           y3="5.76934"
                           yFract="0.64316451"
                           z3="7.91266"
                           zFract="0.34952561"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08593"
                           xFract="0.14515252"
                           y3="7.98005"
                           yFract="0.88961388"
                           z3="8.08341"
                           zFract="0.35024088"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38654"
                           xFract="0.39452151"
                           y3="5.75344"
                           yFract="0.64139198"
                           z3="8.05907"
                           zFract="0.34905902"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66623"
                           xFract="0.3932105"
                           y3="8.00464"
                           yFract="0.89235517"
                           z3="8.10594"
                           zFract="0.34381661"/>
                     <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="6.23274"
                           xFract="0.56849486"
                           y3="0.61209"
                           yFract="0.06823563"
                           z3="5.75252"
                           zFract="0.25222206"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5202"
                           xFract="0.56850746"
                           y3="2.85298"
                           yFract="0.31804946"
                           z3="5.81153"
                           zFract="0.24754684"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81648"
                           xFract="0.81827975"
                           y3="0.61157"
                           yFract="0.06817766"
                           z3="5.8115"
                           zFract="0.2475484"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11146"
                           xFract="0.81896985"
                           y3="2.85335"
                           yFract="0.31809071"
                           z3="5.96735"
                           zFract="0.24741596"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42889"
                           xFract="0.64598192"
                           y3="1.29888"
                           yFract="0.1447988"
                           z3="7.92048"
                           zFract="0.34984196"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68532"
                           xFract="0.64423282"
                           y3="3.51748"
                           yFract="0.39212775"
                           z3="8.06526"
                           zFract="0.34933753"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98183"
                           xFract="0.89427445"
                           y3="1.27162"
                           yFract="0.14175986"
                           z3="8.06725"
                           zFract="0.3494411"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26339"
                           xFract="0.89329803"
                           y3="3.52005"
                           yFract="0.39241425"
                           z3="8.10614"
                           zFract="0.34382166"/>
                     <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="8.80668"
                           xFract="0.56861913"
                           y3="5.09038"
                           yFract="0.56747423"
                           z3="6.05343"
                           zFract="0.25150347"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10851"
                           xFract="0.56983922"
                           y3="7.33454"
                           yFract="0.81765259"
                           z3="6.15633"
                           zFract="0.24885072"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39759"
                           xFract="0.81805924"
                           y3="5.10855"
                           yFract="0.56949981"
                           z3="6.15606"
                           zFract="0.24883598"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67295"
                           xFract="0.81780069"
                           y3="7.33326"
                           yFract="0.8175099"
                           z3="6.31179"
                           zFract="0.24878301"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9382"
                           xFract="0.64156913"
                           y3="5.74637"
                           yFract="0.64060382"
                           z3="8.22304"
                           zFract="0.3494391"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2750"
                           xFract="0.64296265"
                           y3="8.04828"
                           yFract="0.89722014"
                           z3="8.38179"
                           zFract="0.3492223"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59617"
                           xFract="0.89756375"
                           y3="5.76324"
                           yFract="0.64248448"
                           z3="8.38148"
                           zFract="0.3492117"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87415"
                           xFract="0.8956693"
                           y3="8.02197"
                           yFract="0.89428711"
                           z3="8.43591"
                           zFract="0.3443181"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.39123"
                           xFract="0.21886795"
                           y3="1.96185"
                           yFract="0.21870652"
                           z3="9.56728"
                           zFract="0.43803139"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="11.14185"
                           xFract="0.71893933"
                           y3="6.44832"
                           yFract="0.71885702"
                           z3="10.20051"
                           zFract="0.43803052"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.67222"
                           xFract="0.72634148"
                           y3="2.01607"
                           yFract="0.22475095"
                           z3="8.93662"
                           zFract="0.39296712"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.06054"
                           xFract="0.22798455"
                           y3="6.44422"
                           yFract="0.71839995"
                           z3="8.93791"
                           zFract="0.39316848"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                  <formula concise="H2Cl2Cu64">
                     <atomArray count="2 2 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
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               <molecule id="calculation.position.14">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           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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                           xFract="0.06903685"
                           y3="0.6021"
                           yFract="0.06712195"
                           z3="5.42562"
                           zFract="0.25175131"/>
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                           xFract="0.06982287"
                           y3="2.84687"
                           yFract="0.31736832"
                           z3="5.5230"
                           zFract="0.24884923"/>
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                           x3="3.64926"
                           xFract="0.31818867"
                           y3="0.62245"
                           yFract="0.06939056"
                           z3="5.52258"
                           zFract="0.24881784"/>
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                           x3="4.92688"
                           xFract="0.31797866"
                           y3="2.85022"
                           yFract="0.31774178"
                           z3="5.67733"
                           zFract="0.24870703"/>
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                           x3="2.18688"
                           xFract="0.1419182"
                           y3="1.25111"
                           yFract="0.13947341"
                           z3="7.59172"
                           zFract="0.34954673"/>
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                           x3="3.52084"
                           xFract="0.14294612"
                           y3="3.55466"
                           yFract="0.39627256"
                           z3="7.74733"
                           zFract="0.34918734"/>
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                           x3="4.84875"
                           xFract="0.39781946"
                           y3="1.27645"
                           yFract="0.14229831"
                           z3="7.74871"
                           zFract="0.34922556"/>
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                           xFract="0.39605847"
                           y3="3.53356"
                           yFract="0.39392034"
                           z3="7.8030"
                           zFract="0.34432677"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.09277"
                           yFract="0.56774066"
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                           y3="7.33924"
                           yFract="0.81817655"
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                           xFract="0.31897948"
                           y3="5.09288"
                           yFract="0.56775293"
                           z3="5.80868"
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                           xFract="0.31896909"
                           y3="7.33777"
                           yFract="0.81801267"
                           z3="5.97082"
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                           y3="5.76742"
                           yFract="0.64295047"
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                           y3="7.99094"
                           yFract="0.89082789"
                           z3="8.07956"
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                           yFract="0.6419282"
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                           xFract="0.39368483"
                           y3="8.00233"
                           yFract="0.89209765"
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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"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu64">
                     <atomArray count="2 2 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05829"
                           xFract="0.06888271"
                           y3="0.60176"
                           yFract="0.06708405"
                           z3="5.42698"
                           zFract="0.25182117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35799"
                           xFract="0.0698347"
                           y3="2.84704"
                           yFract="0.31738727"
                           z3="5.52321"
                           zFract="0.24885821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64898"
                           xFract="0.31813717"
                           y3="0.62289"
                           yFract="0.06943961"
                           z3="5.5228"
                           zFract="0.24882829"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92589"
                           xFract="0.31790906"
                           y3="2.84975"
                           yFract="0.31768938"
                           z3="5.67771"
                           zFract="0.24872859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18569"
                           xFract="0.14179928"
                           y3="1.25118"
                           yFract="0.13948122"
                           z3="7.59196"
                           zFract="0.34956136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52085"
                           xFract="0.1429171"
                           y3="3.5552"
                           yFract="0.39633276"
                           z3="7.74759"
                           zFract="0.34919866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84819"
                           xFract="0.39775256"
                           y3="1.27668"
                           yFract="0.14232395"
                           z3="7.74878"
                           zFract="0.3492301"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12611"
                           xFract="0.39594393"
                           y3="3.53376"
                           yFract="0.39394264"
                           z3="7.80255"
                           zFract="0.3443083"/>
                     <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="3.63183"
                           xFract="0.06821309"
                           y3="5.09365"
                           yFract="0.56783876"
                           z3="5.7471"
                           zFract="0.25198676"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92377"
                           xFract="0.06842052"
                           y3="7.33883"
                           yFract="0.81813084"
                           z3="5.81287"
                           zFract="0.24761019"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22449"
                           xFract="0.31883302"
                           y3="5.09362"
                           yFract="0.56783542"
                           z3="5.80844"
                           zFract="0.24739782"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5146"
                           xFract="0.31888466"
                           y3="7.33842"
                           yFract="0.81808513"
                           z3="5.9703"
                           zFract="0.24755776"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81877"
                           xFract="0.14550457"
                           y3="5.76793"
                           yFract="0.64300732"
                           z3="7.90859"
                           zFract="0.34934908"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08513"
                           xFract="0.14463205"
                           y3="7.98803"
                           yFract="0.89050349"
                           z3="8.08059"
                           zFract="0.3500969"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38173"
                           xFract="0.39386108"
                           y3="5.75696"
                           yFract="0.64178439"
                           z3="8.06248"
                           zFract="0.3492278"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66885"
                           xFract="0.39355761"
                           y3="8.00295"
                           yFract="0.89216676"
                           z3="8.10622"
                           zFract="0.34382507"/>
                     <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="6.23065"
                           xFract="0.56834336"
                           y3="0.61118"
                           yFract="0.06813419"
                           z3="5.75218"
                           zFract="0.25221358"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51979"
                           xFract="0.56839231"
                           y3="2.85434"
                           yFract="0.31820107"
                           z3="5.81059"
                           zFract="0.24750143"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81836"
                           xFract="0.81859864"
                           y3="0.6091"
                           yFract="0.06790231"
                           z3="5.81106"
                           zFract="0.24752635"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11288"
                           xFract="0.81920985"
                           y3="2.8515"
                           yFract="0.31788447"
                           z3="5.96917"
                           zFract="0.24750076"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42454"
                           xFract="0.64578356"
                           y3="1.29488"
                           yFract="0.14435288"
                           z3="7.91654"
                           zFract="0.34967543"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68705"
                           xFract="0.64444669"
                           y3="3.51664"
                           yFract="0.3920341"
                           z3="8.06427"
                           zFract="0.34928726"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97851"
                           xFract="0.89381803"
                           y3="1.27406"
                           yFract="0.14203187"
                           z3="8.06966"
                           zFract="0.34956023"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26522"
                           xFract="0.89355767"
                           y3="3.51856"
                           yFract="0.39224814"
                           z3="8.10583"
                           zFract="0.34380425"/>
                     <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="8.81064"
                           xFract="0.56878647"
                           y3="5.09426"
                           yFract="0.56790677"
                           z3="6.0518"
                           zFract="0.25140871"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10854"
                           xFract="0.56976049"
                           y3="7.33601"
                           yFract="0.81781647"
                           z3="6.15583"
                           zFract="0.2488246"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39934"
                           xFract="0.81829504"
                           y3="5.10735"
                           yFract="0.56936604"
                           z3="6.15541"
                           zFract="0.24880229"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67599"
                           xFract="0.81798516"
                           y3="7.33523"
                           yFract="0.81772951"
                           z3="6.31147"
                           zFract="0.24875586"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93831"
                           xFract="0.6415781"
                           y3="5.7464"
                           yFract="0.64060716"
                           z3="8.21939"
                           zFract="0.34926664"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27675"
                           xFract="0.64304852"
                           y3="8.04978"
                           yFract="0.89738736"
                           z3="8.38093"
                           zFract="0.3491742"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59629"
                           xFract="0.89759645"
                           y3="5.76286"
                           yFract="0.64244212"
                           z3="8.3812"
                           zFract="0.34919879"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87697"
                           xFract="0.89599187"
                           y3="8.02107"
                           yFract="0.89418678"
                           z3="8.43796"
                           zFract="0.34440812"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.39091"
                           xFract="0.21889588"
                           y3="1.96079"
                           yFract="0.21858835"
                           z3="9.57152"
                           zFract="0.438234"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="11.14278"
                           xFract="0.71901368"
                           y3="6.4486"
                           yFract="0.71888823"
                           z3="10.20576"
                           zFract="0.43827491"/>
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                           id="a67"
                           x3="8.6624"
                           xFract="0.7258537"
                           y3="2.00776"
                           yFract="0.22382456"
                           z3="8.93929"
                           zFract="0.39313522"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.05605"
                           xFract="0.22668202"
                           y3="6.45986"
                           yFract="0.7201435"
                           z3="8.94095"
                           zFract="0.39329865"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu64">
                     <atomArray count="2 2 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
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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"
                           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="1.0591"
                           xFract="0.06888493"
                           y3="0.60313"
                           yFract="0.06723677"
                           z3="5.42669"
                           zFract="0.25180287"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35941"
                           xFract="0.07003971"
                           y3="2.84582"
                           yFract="0.31725127"
                           z3="5.52289"
                           zFract="0.24884106"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64968"
                           xFract="0.31819373"
                           y3="0.62309"
                           yFract="0.06946191"
                           z3="5.52314"
                           zFract="0.24884196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92614"
                           xFract="0.31792768"
                           y3="2.84985"
                           yFract="0.31770053"
                           z3="5.67895"
                           zFract="0.24878617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18644"
                           xFract="0.14182902"
                           y3="1.25195"
                           yFract="0.13956706"
                           z3="7.5912"
                           zFract="0.34952208"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52177"
                           xFract="0.14308711"
                           y3="3.55374"
                           yFract="0.39617"
                           z3="7.74706"
                           zFract="0.34917346"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8470"
                           xFract="0.39759977"
                           y3="1.27736"
                           yFract="0.14239976"
                           z3="7.74928"
                           zFract="0.34925597"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12656"
                           xFract="0.3959841"
                           y3="3.53382"
                           yFract="0.39394933"
                           z3="7.80455"
                           zFract="0.3444012"/>
                     <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="3.63181"
                           xFract="0.06826114"
                           y3="5.09275"
                           yFract="0.56773843"
                           z3="5.74518"
                           zFract="0.2518978"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92485"
                           xFract="0.06858434"
                           y3="7.33776"
                           yFract="0.81801156"
                           z3="5.81132"
                           zFract="0.24753578"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22471"
                           xFract="0.31884263"
                           y3="5.09383"
                           yFract="0.56785883"
                           z3="5.80811"
                           zFract="0.24738127"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51464"
                           xFract="0.31891685"
                           y3="7.33791"
                           yFract="0.81802828"
                           z3="5.96919"
                           zFract="0.24750616"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82204"
                           xFract="0.14566462"
                           y3="5.77074"
                           yFract="0.64332058"
                           z3="7.90804"
                           zFract="0.34930902"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08437"
                           xFract="0.14441309"
                           y3="7.99065"
                           yFract="0.89079556"
                           z3="8.07765"
                           zFract="0.3499561"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3792"
                           xFract="0.39350268"
                           y3="5.75901"
                           yFract="0.64201292"
                           z3="8.06404"
                           zFract="0.34930523"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66979"
                           xFract="0.39366513"
                           y3="8.00265"
                           yFract="0.89213332"
                           z3="8.10756"
                           zFract="0.34388604"/>
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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"/>
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                           z3="5.74918"
                           zFract="0.25207229"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu64">
                     <atomArray count="2 2 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05862"
                           xFract="0.06875079"
                           y3="0.60471"
                           yFract="0.06741291"
                           z3="5.42698"
                           zFract="0.25181529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3611"
                           xFract="0.07023195"
                           y3="2.8453"
                           yFract="0.3171933"
                           z3="5.52289"
                           zFract="0.24883705"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65087"
                           xFract="0.31833986"
                           y3="0.62253"
                           yFract="0.06939948"
                           z3="5.52418"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9272"
                           xFract="0.31804624"
                           y3="2.84956"
                           yFract="0.3176682"
                           z3="5.68094"
                           zFract="0.24887742"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18617"
                           xFract="0.14172907"
                           y3="1.25328"
                           yFract="0.13971533"
                           z3="7.59062"
                           zFract="0.34949329"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52352"
                           xFract="0.14322129"
                           y3="3.55437"
                           yFract="0.39624023"
                           z3="7.74667"
                           zFract="0.34914897"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84631"
                           xFract="0.3975575"
                           y3="1.27692"
                           yFract="0.14235071"
                           z3="7.74958"
                           zFract="0.34927284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12658"
                           xFract="0.39593827"
                           y3="3.53468"
                           yFract="0.3940452"
                           z3="7.80618"
                           zFract="0.34447656"/>
                     <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="3.63291"
                           xFract="0.06837524"
                           y3="5.09261"
                           yFract="0.56772283"
                           z3="5.74584"
                           zFract="0.25192598"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92583"
                           xFract="0.06874404"
                           y3="7.33659"
                           yFract="0.81788113"
                           z3="5.80961"
                           zFract="0.24745428"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22458"
                           xFract="0.31884284"
                           y3="5.0936"
                           yFract="0.56783319"
                           z3="5.80823"
                           zFract="0.24738769"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51564"
                           xFract="0.3189913"
                           y3="7.33831"
                           yFract="0.81807287"
                           z3="5.96824"
                           zFract="0.24745782"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82499"
                           xFract="0.14576153"
                           y3="5.77413"
                           yFract="0.6436985"
                           z3="7.90692"
                           zFract="0.34924204"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08387"
                           xFract="0.14412375"
                           y3="7.99499"
                           yFract="0.89127939"
                           z3="8.07275"
                           zFract="0.34971926"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3783"
                           xFract="0.39329074"
                           y3="5.76126"
                           yFract="0.64226375"
                           z3="8.06581"
                           zFract="0.34938753"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67027"
                           xFract="0.3937032"
                           y3="8.0028"
                           yFract="0.89215004"
                           z3="8.10832"
                           zFract="0.34392024"/>
                     <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="6.23131"
                           xFract="0.56840716"
                           y3="0.61118"
                           yFract="0.06813419"
                           z3="5.74732"
                           zFract="0.25198253"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52341"
                           xFract="0.56874001"
                           y3="2.85438"
                           yFract="0.31820553"
                           z3="5.80831"
                           zFract="0.24738342"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82088"
                           xFract="0.8188639"
                           y3="0.60871"
                           yFract="0.06785883"
                           z3="5.80996"
                           zFract="0.24746787"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11284"
                           xFract="0.81917655"
                           y3="2.85203"
                           yFract="0.31794356"
                           z3="5.96667"
                           zFract="0.24738212"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42403"
                           xFract="0.64576758"
                           y3="1.29428"
                           yFract="0.14428599"
                           z3="7.91024"
                           zFract="0.34938086"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68395"
                           xFract="0.64430585"
                           y3="3.51378"
                           yFract="0.39171527"
                           z3="8.06477"
                           zFract="0.34932456"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97623"
                           xFract="0.89345437"
                           y3="1.27664"
                           yFract="0.14231949"
                           z3="8.06955"
                           zFract="0.34955732"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26651"
                           xFract="0.89369458"
                           y3="3.51834"
                           yFract="0.39222362"
                           z3="8.10775"
                           zFract="0.34389143"/>
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                           zFract="0.24879971"/>
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                  <formula concise="H2Cl2Cu64">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="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"/>
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                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" 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="a47 a67" 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu64">
                     <atomArray count="2 2 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05805"
                           xFract="0.06867014"
                           y3="0.60517"
                           yFract="0.06746419"
                           z3="5.42725"
                           zFract="0.2518289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36161"
                           xFract="0.07027459"
                           y3="2.84542"
                           yFract="0.31720667"
                           z3="5.52299"
                           zFract="0.2488401"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65134"
                           xFract="0.31840695"
                           y3="0.62214"
                           yFract="0.069356"
                           z3="5.52467"
                           zFract="0.2489109"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92774"
                           xFract="0.31811066"
                           y3="2.84934"
                           yFract="0.31764368"
                           z3="5.68169"
                           zFract="0.24891159"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18574"
                           xFract="0.14165862"
                           y3="1.2538"
                           yFract="0.13977329"
                           z3="7.59054"
                           zFract="0.34948989"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52423"
                           xFract="0.1432405"
                           y3="3.55526"
                           yFract="0.39633945"
                           z3="7.74662"
                           zFract="0.34914308"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84632"
                           xFract="0.39758623"
                           y3="1.27642"
                           yFract="0.14229497"
                           z3="7.74958"
                           zFract="0.34927365"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12644"
                           xFract="0.39589809"
                           y3="3.53516"
                           yFract="0.39409871"
                           z3="7.80645"
                           zFract="0.3444889"/>
                     <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="3.63356"
                           xFract="0.06842586"
                           y3="5.09283"
                           yFract="0.56774735"
                           z3="5.74689"
                           zFract="0.25197324"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92603"
                           xFract="0.06878114"
                           y3="7.33627"
                           yFract="0.81784545"
                           z3="5.80913"
                           zFract="0.2474316"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22442"
                           xFract="0.31883848"
                           y3="5.0934"
                           yFract="0.56781089"
                           z3="5.80841"
                           zFract="0.24739697"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51621"
                           xFract="0.31902308"
                           y3="7.33873"
                           yFract="0.81811969"
                           z3="5.96806"
                           zFract="0.24744698"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82561"
                           xFract="0.14576427"
                           y3="5.77516"
                           yFract="0.64381332"
                           z3="7.90645"
                           zFract="0.34921637"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08384"
                           xFract="0.14402867"
                           y3="7.99665"
                           yFract="0.89146444"
                           z3="8.07086"
                           zFract="0.34962746"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37865"
                           xFract="0.39329014"
                           y3="5.76188"
                           yFract="0.64233287"
                           z3="8.06631"
                           zFract="0.34940905"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67023"
                           xFract="0.39368878"
                           y3="8.00299"
                           yFract="0.89217122"
                           z3="8.10831"
                           zFract="0.34391957"/>
                     <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="6.23178"
                           xFract="0.56845426"
                           y3="0.61115"
                           yFract="0.06813084"
                           z3="5.74725"
                           zFract="0.25197792"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52377"
                           xFract="0.5687737"
                           y3="2.8544"
                           yFract="0.31820776"
                           z3="5.80819"
                           zFract="0.24737669"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82127"
                           xFract="0.81891881"
                           y3="0.6084"
                           yFract="0.06782427"
                           z3="5.81009"
                           zFract="0.24747339"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11315"
                           xFract="0.81916375"
                           y3="2.8528"
                           yFract="0.31802939"
                           z3="5.96658"
                           zFract="0.2473757"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42358"
                           xFract="0.64574018"
                           y3="1.29399"
                           yFract="0.14425367"
                           z3="7.90865"
                           zFract="0.34930767"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68302"
                           xFract="0.64423095"
                           y3="3.51351"
                           yFract="0.39168517"
                           z3="8.06517"
                           zFract="0.34934655"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97606"
                           xFract="0.89341683"
                           y3="1.27702"
                           yFract="0.14236185"
                           z3="8.06923"
                           zFract="0.34954208"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26642"
                           xFract="0.89367977"
                           y3="3.51845"
                           yFract="0.39223588"
                           z3="8.10771"
                           zFract="0.34388962"/>
                     <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"/>
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                  <formula concise="H2Cl2Cu64">
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                     <scalar units="unit:dalton">4137.849999999996</scalar>
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               <molecule id="calculation.position.21">
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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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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.62201"
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                           z3="5.5246"
                           zFract="0.24890761"/>
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                           yFract="0.31756564"
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                           yFract="0.91843362"
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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 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a67" 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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu64">
                     <atomArray count="2 2 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.05785"
                           xFract="0.06861805"
                           y3="0.60576"
                           yFract="0.06752997"
                           z3="5.42602"
                           zFract="0.2517705"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36216"
                           xFract="0.07027055"
                           y3="2.84645"
                           yFract="0.3173215"
                           z3="5.52312"
                           zFract="0.24884292"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65142"
                           xFract="0.31842301"
                           y3="0.62199"
                           yFract="0.06933928"
                           z3="5.52459"
                           zFract="0.24890715"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92852"
                           xFract="0.31822993"
                           y3="2.84855"
                           yFract="0.31755561"
                           z3="5.6813"
                           zFract="0.24889227"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18561"
                           xFract="0.1415511"
                           y3="1.25551"
                           yFract="0.13996393"
                           z3="7.5914"
                           zFract="0.34952796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52538"
                           xFract="0.14330391"
                           y3="3.55612"
                           yFract="0.39643532"
                           z3="7.74802"
                           zFract="0.34920433"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84643"
                           xFract="0.39763463"
                           y3="1.27574"
                           yFract="0.14221916"
                           z3="7.74968"
                           zFract="0.34927918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12619"
                           xFract="0.39581839"
                           y3="3.53616"
                           yFract="0.39421019"
                           z3="7.80605"
                           zFract="0.34446909"/>
                     <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="3.63459"
                           xFract="0.0684971"
                           y3="5.09334"
                           yFract="0.56780421"
                           z3="5.74733"
                           zFract="0.25199016"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92599"
                           xFract="0.06872563"
                           y3="7.3372"
                           yFract="0.81794913"
                           z3="5.80912"
                           zFract="0.24742969"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22498"
                           xFract="0.31889483"
                           y3="5.09336"
                           yFract="0.56780644"
                           z3="5.80875"
                           zFract="0.24741146"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51717"
                           xFract="0.31907978"
                           y3="7.33938"
                           yFract="0.81819216"
                           z3="5.96807"
                           zFract="0.2474436"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82542"
                           xFract="0.14567371"
                           y3="5.77646"
                           yFract="0.64395824"
                           z3="7.90716"
                           zFract="0.34924822"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08403"
                           xFract="0.14404593"
                           y3="7.99667"
                           yFract="0.89146667"
                           z3="8.06958"
                           zFract="0.34956653"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37744"
                           xFract="0.39307933"
                           y3="5.76357"
                           yFract="0.64252127"
                           z3="8.06784"
                           zFract="0.34948186"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66965"
                           xFract="0.39361828"
                           y3="8.00325"
                           yFract="0.89220021"
                           z3="8.10786"
                           zFract="0.34389959"/>
                     <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="6.23256"
                           xFract="0.56856075"
                           y3="0.61059"
                           yFract="0.06806841"
                           z3="5.74801"
                           zFract="0.25201244"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52318"
                           xFract="0.56872833"
                           y3="2.85419"
                           yFract="0.31818435"
                           z3="5.80842"
                           zFract="0.24738959"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8215"
                           xFract="0.81894604"
                           y3="0.60831"
                           yFract="0.06781424"
                           z3="5.8099"
                           zFract="0.24746392"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11357"
                           xFract="0.81913661"
                           y3="2.85402"
                           yFract="0.3181654"
                           z3="5.9675"
                           zFract="0.24741583"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42288"
                           xFract="0.64569306"
                           y3="1.29362"
                           yFract="0.14421242"
                           z3="7.90798"
                           zFract="0.34927872"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68181"
                           xFract="0.6441573"
                           y3="3.51273"
                           yFract="0.39159822"
                           z3="8.06712"
                           zFract="0.34944329"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97405"
                           xFract="0.89313424"
                           y3="1.27861"
                           yFract="0.14253911"
                           z3="8.06951"
                           zFract="0.34955843"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26554"
                           xFract="0.89359582"
                           y3="3.51843"
                           yFract="0.39223365"
                           z3="8.10732"
                           zFract="0.3438738"/>
                     <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="8.80786"
                           xFract="0.5685816"
                           y3="5.09311"
                           yFract="0.56777857"
                           z3="6.0580"
                           zFract="0.25171098"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11326"
                           xFract="0.57029893"
                           y3="7.33453"
                           yFract="0.81765148"
                           z3="6.15655"
                           zFract="0.2488474"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3999"
                           xFract="0.81834861"
                           y3="5.10736"
                           yFract="0.56936715"
                           z3="6.15663"
                           zFract="0.24885818"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67843"
                           xFract="0.81828932"
                           y3="7.3340"
                           yFract="0.81759239"
                           z3="6.31493"
                           zFract="0.24891401"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93493"
                           xFract="0.64146517"
                           y3="5.74255"
                           yFract="0.64017797"
                           z3="8.22255"
                           zFract="0.34943181"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27605"
                           xFract="0.64328627"
                           y3="8.04428"
                           yFract="0.89677422"
                           z3="8.38213"
                           zFract="0.34924198"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59561"
                           xFract="0.89767899"
                           y3="5.76019"
                           yFract="0.64214447"
                           z3="8.3812"
                           zFract="0.34920521"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87532"
                           xFract="0.89579572"
                           y3="8.02173"
                           yFract="0.89426035"
                           z3="8.4401"
                           zFract="0.34451268"/>
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                  <formula concise="H2Cl2Cu64">
                     <atomArray count="2 2 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
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               <molecule id="calculation.position.23">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="2.84712"
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                           y3="0.62247"
                           yFract="0.06939279"
                           z3="5.52436"
                           zFract="0.24889617"/>
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                           xFract="0.31825076"
                           y3="2.84814"
                           yFract="0.3175099"
                           z3="5.68082"
                           zFract="0.24887038"/>
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                           y3="1.25605"
                           yFract="0.14002412"
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                           yFract="0.39649664"
                           z3="7.74861"
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                           yFract="0.14221916"
                           z3="7.74939"
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                           yFract="0.39428599"
                           z3="7.80583"
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                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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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 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu64">
                     <atomArray count="2 2 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</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">-97.38933063</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-97.35389062</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-97.37751729</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5406</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7589124E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05821"
                        xFract="0.06860676"
                        y3="0.60659"
                        yFract="0.06762249"
                        z3="5.42593"
                        zFract="0.25176383"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3628"
                        xFract="0.07029521"
                        y3="2.84712"
                        yFract="0.31739619"
                        z3="5.52343"
                        zFract="0.24885457"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65119"
                        xFract="0.31837412"
                        y3="0.62247"
                        yFract="0.06939279"
                        z3="5.52436"
                        zFract="0.24889617"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9285"
                        xFract="0.31825076"
                        y3="2.84814"
                        yFract="0.3175099"
                        z3="5.68082"
                        zFract="0.24887038"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18471"
                        xFract="0.14143412"
                        y3="1.25605"
                        yFract="0.14002412"
                        z3="7.59098"
                        zFract="0.34950985"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.5260"
                        xFract="0.1433333"
                        y3="3.55667"
                        yFract="0.39649664"
                        z3="7.74861"
                        zFract="0.34922944"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84656"
                        xFract="0.39764719"
                        y3="1.27574"
                        yFract="0.14221916"
                        z3="7.74939"
                        zFract="0.34926513"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12594"
                        xFract="0.39575646"
                        y3="3.53684"
                        yFract="0.39428599"
                        z3="7.80583"
                        zFract="0.3444583"/>
                  <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="3.63533"
                        xFract="0.06857641"
                        y3="5.0932"
                        yFract="0.5677886"
                        z3="5.74712"
                        zFract="0.25197836"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92637"
                        xFract="0.06872627"
                        y3="7.33785"
                        yFract="0.81802159"
                        z3="5.80903"
                        zFract="0.24742327"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22525"
                        xFract="0.3188815"
                        y3="5.09407"
                        yFract="0.56788559"
                        z3="5.80898"
                        zFract="0.24742034"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.5172"
                        xFract="0.31906991"
                        y3="7.33961"
                        yFract="0.8182178"
                        z3="5.96785"
                        zFract="0.24743275"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.82473"
                        xFract="0.1455848"
                        y3="5.77686"
                        yFract="0.64400284"
                        z3="7.90774"
                        zFract="0.34927689"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08399"
                        xFract="0.14396598"
                        y3="7.99804"
                        yFract="0.8916194"
                        z3="8.06881"
                        zFract="0.34952805"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37733"
                        xFract="0.39306037"
                        y3="5.76372"
                        yFract="0.64253799"
                        z3="8.06856"
                        zFract="0.34951588"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.6691"
                        xFract="0.39354845"
                        y3="8.00355"
                        yFract="0.89223365"
                        z3="8.10785"
                        zFract="0.3439002"/>
                  <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="6.23263"
                        xFract="0.56862028"
                        y3="0.60964"
                        yFract="0.06796251"
                        z3="5.74809"
                        zFract="0.25201759"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52292"
                        xFract="0.5687193"
                        y3="2.8539"
                        yFract="0.31815202"
                        z3="5.80861"
                        zFract="0.24739978"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82157"
                        xFract="0.81891282"
                        y3="0.60903"
                        yFract="0.0678945"
                        z3="5.80938"
                        zFract="0.24743799"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.11314"
                        xFract="0.81907727"
                        y3="2.85434"
                        yFract="0.31820107"
                        z3="5.96771"
                        zFract="0.24742643"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.42172"
                        xFract="0.64559537"
                        y3="1.29336"
                        yFract="0.14418343"
                        z3="7.90824"
                        zFract="0.34929476"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68072"
                        xFract="0.64398252"
                        y3="3.51398"
                        yFract="0.39173757"
                        z3="8.06809"
                        zFract="0.34949008"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97389"
                        xFract="0.89311544"
                        y3="1.27867"
                        yFract="0.1425458"
                        z3="8.06927"
                        zFract="0.34954748"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26509"
                        xFract="0.89354066"
                        y3="3.51864"
                        yFract="0.39225706"
                        z3="8.10738"
                        zFract="0.34387758"/>
                  <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="8.80759"
                        xFract="0.56854717"
                        y3="5.09326"
                        yFract="0.56779529"
                        z3="6.05841"
                        zFract="0.25173084"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.11287"
                        xFract="0.57031565"
                        y3="7.33355"
                        yFract="0.81754223"
                        z3="6.15693"
                        zFract="0.24886808"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.3998"
                        xFract="0.81831674"
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                  <bond atomRefs2="a53 a60" order="S"/>
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               <formula concise="H2Cl2Cu64">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
