<?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">2025-09-14T18:38:55.000</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="1.05820568"
                        xFract="0.06860657"
                        y3="0.60658584"
                        yFract="0.06762203"
                        z3="5.42592583"
                        zFract="0.25176365"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36280203"
                        xFract="0.07029533"
                        y3="2.84712143"
                        yFract="0.31739635"
                        z3="5.52342593"
                        zFract="0.24885437"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65119111"
                        xFract="0.31837426"
                        y3="0.62246944"
                        yFract="0.06939273"
                        z3="5.52435527"
                        zFract="0.24889594"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92850257"
                        xFract="0.31825107"
                        y3="2.84813893"
                        yFract="0.31750978"
                        z3="5.68082452"
                        zFract="0.24887059"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18471174"
                        xFract="0.14143445"
                        y3="1.256047"
                        yFract="0.14002379"
                        z3="7.59098427"
                        zFract="0.34951005"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52599694"
                        xFract="0.14333277"
                        y3="3.55667415"
                        yFract="0.3964971"
                        z3="7.74861396"
                        zFract="0.34922963"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84655841"
                        xFract="0.39764696"
                        y3="1.27574143"
                        yFract="0.14221932"
                        z3="7.74939333"
                        zFract="0.34926529"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12593572"
                        xFract="0.39575631"
                        y3="3.53683529"
                        yFract="0.39428547"
                        z3="7.80582806"
                        zFract="0.34445823"/>
                  <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="3.63532652"
                        xFract="0.06857623"
                        y3="5.09319714"
                        yFract="0.56778828"
                        z3="5.74711756"
                        zFract="0.25197826"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92636512"
                        xFract="0.06872593"
                        y3="7.33784766"
                        yFract="0.81802133"
                        z3="5.80902692"
                        zFract="0.24742314"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22524639"
                        xFract="0.31888113"
                        y3="5.09407039"
                        yFract="0.56788563"
                        z3="5.80897607"
                        zFract="0.24742016"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.5172002"
                        xFract="0.31906968"
                        y3="7.33961443"
                        yFract="0.81821829"
                        z3="5.96784816"
                        zFract="0.24743266"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.82472566"
                        xFract="0.14558435"
                        y3="5.77686057"
                        yFract="0.6440029"
                        z3="7.90774267"
                        zFract="0.34927703"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08399196"
                        xFract="0.14396642"
                        y3="7.99803552"
                        yFract="0.8916189"
                        z3="8.0688114"
                        zFract="0.34952812"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37732658"
                        xFract="0.39306013"
                        y3="5.76371828"
                        yFract="0.6425378"
                        z3="8.06856"
                        zFract="0.34951589"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.66909881"
                        xFract="0.3935485"
                        y3="8.00354711"
                        yFract="0.89223333"
                        z3="8.10785462"
                        zFract="0.34390043"/>
                  <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="6.2326313"
                        xFract="0.56862036"
                        y3="0.60964074"
                        yFract="0.06796259"
                        z3="5.74808577"
                        zFract="0.25201739"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52291622"
                        xFract="0.56871895"
                        y3="2.85389971"
                        yFract="0.31815199"
                        z3="5.80861063"
                        zFract="0.24739982"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82157169"
                        xFract="0.81891294"
                        y3="0.60903086"
                        yFract="0.0678946"
                        z3="5.80938089"
                        zFract="0.24743803"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.11313832"
                        xFract="0.81907694"
                        y3="2.85434302"
                        yFract="0.31820141"
                        z3="5.96770909"
                        zFract="0.24742639"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.4217152"
                        xFract="0.64559487"
                        y3="1.29336069"
                        yFract="0.14418351"
                        z3="7.90824332"
                        zFract="0.34929493"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68072179"
                        xFract="0.6439825"
                        y3="3.51398343"
                        yFract="0.39173795"
                        z3="8.06808613"
                        zFract="0.34948989"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.9738888"
                        xFract="0.89311554"
                        y3="1.27866618"
                        yFract="0.14254537"
                        z3="8.06927454"
                        zFract="0.3495477"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26508792"
                        xFract="0.89354059"
                        y3="3.51863764"
                        yFract="0.3922568"
                        z3="8.10737645"
                        zFract="0.34387742"/>
                  <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="8.80759296"
                        xFract="0.56854721"
                        y3="5.09326442"
                        yFract="0.56779578"
                        z3="6.05841399"
                        zFract="0.25173101"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.11286844"
                        xFract="0.57031572"
                        y3="7.33354607"
                        yFract="0.81754179"
                        z3="6.15692546"
                        zFract="0.24886788"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39980448"
                        xFract="0.81831733"
                        y3="5.1077571"
                        yFract="0.56941142"
                        z3="6.15668996"
                        zFract="0.24886062"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67796077"
                        xFract="0.81826798"
                        y3="7.33356751"
                        yFract="0.81754418"
                        z3="6.31409692"
                        zFract="0.24887681"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.93443411"
                        xFract="0.64144114"
                        y3="5.74211946"
                        yFract="0.64012997"
                        z3="8.22332406"
                        zFract="0.34947046"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27571914"
                        xFract="0.64327911"
                        y3="8.04383308"
                        yFract="0.8967244"
                        z3="8.38169891"
                        zFract="0.34922336"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.59573642"
                        xFract="0.8976754"
                        y3="5.76047464"
                        yFract="0.6421762"
                        z3="8.38176223"
                        zFract="0.34923088"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.87507174"
                        xFract="0.89575439"
                        y3="8.02204213"
                        yFract="0.89429515"
                        z3="8.43949411"
                        zFract="0.34448431"/>
                  <atom elementType="Cl"
                        id="a65"
                        x3="3.39020223"
                        xFract="0.21890279"
                        y3="1.95943348"
                        yFract="0.21843713"
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                        xFract="0.72452521"
                        y3="2.00081903"
                        yFract="0.22305078"
                        z3="8.94018764"
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                        id="a68"
                        x3="6.04652412"
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                        y3="6.48418759"
                        yFract="0.72285553"
                        z3="8.93964703"
                        zFract="0.39322407"/>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a5 a12" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
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                         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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                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <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"/>
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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.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05821"
                           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"
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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>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           zFract="0.15000389"/>
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                           zFract="0.24885457"/>
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                           y3="0.62247"
                           yFract="0.06939279"
                           z3="5.52436"
                           zFract="0.24889617"/>
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                           y3="2.84814"
                           yFract="0.3175099"
                           z3="5.68082"
                           zFract="0.24887038"/>
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                           z3="7.74861"
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                           yFract="0.14221916"
                           z3="7.74939"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 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.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05821"
                           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"
                           y3="5.10776"
                           yFract="0.56941174"
                           z3="6.15669"
                           zFract="0.24886063"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67796"
                           xFract="0.81826777"
                           y3="7.33357"
                           yFract="0.81754446"
                           z3="6.3141"
                           zFract="0.24887695"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93443"
                           xFract="0.64144071"
                           y3="5.74212"
                           yFract="0.64013003"
                           z3="8.22332"
                           zFract="0.34947028"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27572"
                           xFract="0.64327936"
                           y3="8.04383"
                           yFract="0.89672406"
                           z3="8.3817"
                           zFract="0.34922341"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59574"
                           xFract="0.897676"
                           y3="5.76047"
                           yFract="0.64217568"
                           z3="8.38176"
                           zFract="0.34923077"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87507"
                           xFract="0.89575434"
                           y3="8.02204"
                           yFract="0.89429491"
                           z3="8.43949"
                           zFract="0.34448412"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.3902"
                           xFract="0.21779215"
                           y3="1.97943"
                           yFract="0.22066634"
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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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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.62247"
                           yFract="0.06939279"
                           z3="5.52436"
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                           y3="2.84814"
                           yFract="0.3175099"
                           z3="5.68082"
                           zFract="0.24887038"/>
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                           z3="7.74861"
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                           yFract="0.14221916"
                           z3="7.74939"
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                           y3="3.53684"
                           yFract="0.39428599"
                           z3="7.80583"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           z3="1.74864"
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                           yFract="0.91843362"
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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"/>
                     <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.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05821"
                           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"
                           y3="5.10776"
                           yFract="0.56941174"
                           z3="6.15669"
                           zFract="0.24886063"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67796"
                           xFract="0.81826777"
                           y3="7.33357"
                           yFract="0.81754446"
                           z3="6.3141"
                           zFract="0.24887695"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93443"
                           xFract="0.64144071"
                           y3="5.74212"
                           yFract="0.64013003"
                           z3="8.22332"
                           zFract="0.34947028"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27572"
                           xFract="0.64327936"
                           y3="8.04383"
                           yFract="0.89672406"
                           z3="8.3817"
                           zFract="0.34922341"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59574"
                           xFract="0.897676"
                           y3="5.76047"
                           yFract="0.64217568"
                           z3="8.38176"
                           zFract="0.34923077"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87507"
                           xFract="0.89575434"
                           y3="8.02204"
                           yFract="0.89429491"
                           z3="8.43949"
                           zFract="0.34448412"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.3902"
                           xFract="0.21890277"
                           y3="1.95943"
                           yFract="0.21843674"
                           z3="9.59154"
                           zFract="0.43918226"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="11.14324"
                           xFract="0.71914366"
                           y3="6.44706"
                           yFract="0.71871656"
                           z3="10.20356"
                           zFract="0.43817242"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.64467"
                           xFract="0.72452522"
                           y3="2.00082"
                           yFract="0.22305089"
                           z3="8.94019"
                           zFract="0.39324041"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.04652"
                           xFract="0.22440974"
                           y3="6.48419"
                           yFract="0.7228558"
                           z3="8.93965"
                           zFract="0.39322422"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a63 a66" 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.8">
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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"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           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="1.05821"
                           xFract="0.06860676"
                           y3="0.60659"
                           yFract="0.06762249"
                           z3="5.42593"
                           zFract="0.25176383"/>
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                           id="a10"
                           x3="2.3628"
                           xFract="0.07029521"
                           y3="2.84712"
                           yFract="0.31739619"
                           z3="5.52343"
                           zFract="0.24885457"/>
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                           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"/>
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                           x3="2.18471"
                           xFract="0.14143412"
                           y3="1.25605"
                           yFract="0.14002412"
                           z3="7.59098"
                           zFract="0.34950985"/>
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                           x3="3.5260"
                           xFract="0.1433333"
                           y3="3.55667"
                           yFract="0.39649664"
                           z3="7.74861"
                           zFract="0.34922944"/>
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                           id="a15"
                           x3="4.84656"
                           xFract="0.39764719"
                           y3="1.27574"
                           yFract="0.14221916"
                           z3="7.74939"
                           zFract="0.34926513"/>
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                           id="a16"
                           x3="6.12594"
                           xFract="0.39575646"
                           y3="3.53684"
                           yFract="0.39428599"
                           z3="7.80583"
                           zFract="0.3444583"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06857641"
                           y3="5.0932"
                           yFract="0.5677886"
                           z3="5.74712"
                           zFract="0.25197836"/>
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                           xFract="0.06872627"
                           y3="7.33785"
                           yFract="0.81802159"
                           z3="5.80903"
                           zFract="0.24742327"/>
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                           id="a27"
                           x3="6.22525"
                           xFract="0.3188815"
                           y3="5.09407"
                           yFract="0.56788559"
                           z3="5.80898"
                           zFract="0.24742034"/>
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                           x3="7.5172"
                           xFract="0.31906991"
                           y3="7.33961"
                           yFract="0.8182178"
                           z3="5.96785"
                           zFract="0.24743275"/>
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                           id="a29"
                           x3="4.82473"
                           xFract="0.1455848"
                           y3="5.77686"
                           yFract="0.64400284"
                           z3="7.90774"
                           zFract="0.34927689"/>
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                           x3="6.08399"
                           xFract="0.14396598"
                           y3="7.99804"
                           yFract="0.8916194"
                           z3="8.06881"
                           zFract="0.34952805"/>
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                           xFract="0.39306037"
                           y3="5.76372"
                           yFract="0.64253799"
                           z3="8.06856"
                           zFract="0.34951588"/>
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                           x3="8.6691"
                           xFract="0.39354845"
                           y3="8.00355"
                           yFract="0.89223365"
                           z3="8.10785"
                           zFract="0.3439002"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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                     <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.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="1.05821"
                           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"/>
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                           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"
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                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           id="a56"
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <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"
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                           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"
                           y3="5.10776"
                           yFract="0.56941174"
                           z3="6.15669"
                           zFract="0.24886063"/>
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                           id="a60"
                           x3="12.67796"
                           xFract="0.81826777"
                           y3="7.33357"
                           yFract="0.81754446"
                           z3="6.3141"
                           zFract="0.24887695"/>
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                           x3="9.93443"
                           xFract="0.64144071"
                           y3="5.74212"
                           yFract="0.64013003"
                           z3="8.22332"
                           zFract="0.34947028"/>
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                           id="a62"
                           x3="11.27572"
                           xFract="0.64327936"
                           y3="8.04383"
                           yFract="0.89672406"
                           z3="8.3817"
                           zFract="0.34922341"/>
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                           id="a63"
                           x3="12.59574"
                           xFract="0.897676"
                           y3="5.76047"
                           yFract="0.64217568"
                           z3="8.38176"
                           zFract="0.34923077"/>
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                           x3="13.87507"
                           xFract="0.89575434"
                           y3="8.02204"
                           yFract="0.89429491"
                           z3="8.43949"
                           zFract="0.34448412"/>
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                           xFract="0.21890277"
                           y3="1.95943"
                           yFract="0.21843674"
                           z3="9.57154"
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                           xFract="0.72107695"
                           y3="6.44706"
                           yFract="0.71871656"
                           z3="10.20356"
                           zFract="0.43811471"/>
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                           xFract="0.72452522"
                           y3="2.00082"
                           yFract="0.22305089"
                           z3="8.94019"
                           zFract="0.39324041"/>
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                           xFract="0.22440974"
                           y3="6.48419"
                           yFract="0.7228558"
                           z3="8.93965"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05821"
                           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"/>
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                           id="a32"
                           x3="8.6691"
                           xFract="0.39354845"
                           y3="8.00355"
                           yFract="0.89223365"
                           z3="8.10785"
                           zFract="0.3439002"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23263"
                           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"
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                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a67" order="S"/>
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                     <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.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05821"
                           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"
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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="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.3175099"
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                           zFract="0.24887038"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 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.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05821"
                           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"/>
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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.15">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="2.84712"
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                           zFract="0.24885457"/>
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                           y3="0.62247"
                           yFract="0.06939279"
                           z3="5.52436"
                           zFract="0.24889617"/>
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                           y3="2.84814"
                           yFract="0.3175099"
                           z3="5.68082"
                           zFract="0.24887038"/>
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                           yFract="0.39649664"
                           z3="7.74861"
                           zFract="0.34922944"/>
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                           yFract="0.14221916"
                           z3="7.74939"
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                           y3="3.53684"
                           yFract="0.39428599"
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                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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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"/>
                     <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.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05821"
                           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"
                           y3="5.10776"
                           yFract="0.56941174"
                           z3="6.15669"
                           zFract="0.24886063"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67796"
                           xFract="0.81826777"
                           y3="7.33357"
                           yFract="0.81754446"
                           z3="6.3141"
                           zFract="0.24887695"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93443"
                           xFract="0.64144071"
                           y3="5.74212"
                           yFract="0.64013003"
                           z3="8.22332"
                           zFract="0.34947028"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27572"
                           xFract="0.64327936"
                           y3="8.04383"
                           yFract="0.89672406"
                           z3="8.3817"
                           zFract="0.34922341"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59574"
                           xFract="0.897676"
                           y3="5.76047"
                           yFract="0.64217568"
                           z3="8.38176"
                           zFract="0.34923077"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87507"
                           xFract="0.89575434"
                           y3="8.02204"
                           yFract="0.89429491"
                           z3="8.43949"
                           zFract="0.34448412"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.3902"
                           xFract="0.21890277"
                           y3="1.95943"
                           yFract="0.21843674"
                           z3="9.57154"
                           zFract="0.43823926"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="11.14324"
                           xFract="0.71914366"
                           y3="6.44706"
                           yFract="0.71871656"
                           z3="10.20356"
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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.17">
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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"
                           zFract="0.05000399"/>
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                           yFract="0.41843362"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.60659"
                           yFract="0.06762249"
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                           y3="2.84712"
                           yFract="0.31739619"
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                           zFract="0.24885457"/>
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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"
                           z3="7.59098"
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                           y3="3.55667"
                           yFract="0.39649664"
                           z3="7.74861"
                           zFract="0.34922944"/>
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                           yFract="0.14221916"
                           z3="7.74939"
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                           xFract="0.39575646"
                           y3="3.53684"
                           yFract="0.39428599"
                           z3="7.80583"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.74343384"
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                           yFract="0.56788559"
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 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.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05821"
                           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"
                           y3="5.10776"
                           yFract="0.56941174"
                           z3="6.15669"
                           zFract="0.24886063"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67796"
                           xFract="0.81826777"
                           y3="7.33357"
                           yFract="0.81754446"
                           z3="6.3141"
                           zFract="0.24887695"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93443"
                           xFract="0.64144071"
                           y3="5.74212"
                           yFract="0.64013003"
                           z3="8.22332"
                           zFract="0.34947028"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27572"
                           xFract="0.64327936"
                           y3="8.04383"
                           yFract="0.89672406"
                           z3="8.3817"
                           zFract="0.34922341"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59574"
                           xFract="0.897676"
                           y3="5.76047"
                           yFract="0.64217568"
                           z3="8.38176"
                           zFract="0.34923077"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87507"
                           xFract="0.89575434"
                           y3="8.02204"
                           yFract="0.89429491"
                           z3="8.43949"
                           zFract="0.34448412"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.3902"
                           xFract="0.21890277"
                           y3="1.95943"
                           yFract="0.21843674"
                           z3="9.57154"
                           zFract="0.43823926"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="11.14324"
                           xFract="0.71914366"
                           y3="6.44706"
                           yFract="0.71871656"
                           z3="10.20356"
                           zFract="0.43817242"/>
                     <atom elementType="H"
                           id="a67"
                           x3="8.64467"
                           xFract="0.72563584"
                           y3="1.98082"
                           yFract="0.22082129"
                           z3="8.94019"
                           zFract="0.39327381"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.04652"
                           xFract="0.22440974"
                           y3="6.48419"
                           yFract="0.7228558"
                           z3="8.93965"
                           zFract="0.39322422"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a63 a66" 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.19">
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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"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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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="1.05821"
                           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"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63533"
                           xFract="0.06857641"
                           y3="5.0932"
                           yFract="0.5677886"
                           z3="5.74712"
                           zFract="0.25197836"/>
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                           id="a26"
                           x3="4.92637"
                           xFract="0.06872627"
                           y3="7.33785"
                           yFract="0.81802159"
                           z3="5.80903"
                           zFract="0.24742327"/>
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                           id="a27"
                           x3="6.22525"
                           xFract="0.3188815"
                           y3="5.09407"
                           yFract="0.56788559"
                           z3="5.80898"
                           zFract="0.24742034"/>
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                           id="a28"
                           x3="7.5172"
                           xFract="0.31906991"
                           y3="7.33961"
                           yFract="0.8182178"
                           z3="5.96785"
                           zFract="0.24743275"/>
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                           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"/>
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                           x3="7.37733"
                           xFract="0.39306037"
                           y3="5.76372"
                           yFract="0.64253799"
                           z3="8.06856"
                           zFract="0.34951588"/>
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                           id="a32"
                           x3="8.6691"
                           xFract="0.39354845"
                           y3="8.00355"
                           yFract="0.89223365"
                           z3="8.10785"
                           zFract="0.3439002"/>
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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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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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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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                     <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"
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                           x3="9.97389"
                           xFract="0.89311544"
                           y3="1.27867"
                           yFract="0.1425458"
                           z3="8.06927"
                           zFract="0.34954748"/>
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                           xFract="0.89354066"
                           y3="3.51864"
                           yFract="0.39225706"
                           z3="8.10738"
                           zFract="0.34387758"/>
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                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
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                           zFract="0.05000395"/>
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           yFract="0.56779529"
                           z3="6.05841"
                           zFract="0.25173084"/>
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                           xFract="0.57031565"
                           y3="7.33355"
                           yFract="0.81754223"
                           z3="6.15693"
                           zFract="0.24886808"/>
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                           yFract="0.56941174"
                           z3="6.15669"
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                           zFract="0.24887695"/>
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                           z3="9.57154"
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                           xFract="0.72452522"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.05821"
                           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"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23263"
                           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"
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                     <bond atomRefs2="a45 a67" order="S"/>
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                     <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"/>
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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"/>
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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.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05821"
                           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"
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                  <formula concise="H2Cl2Cu64">
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                     <scalar units="unit:dalton">4137.849999999996</scalar>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 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.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05821"
                           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"
                           y3="5.10776"
                           yFract="0.56941174"
                           z3="6.15669"
                           zFract="0.24886063"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67796"
                           xFract="0.81826777"
                           y3="7.33357"
                           yFract="0.81754446"
                           z3="6.3141"
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                     <bond atomRefs2="a63 a66" 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.26">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60659"
                           yFract="0.06762249"
                           z3="5.42593"
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                           y3="2.84712"
                           yFract="0.31739619"
                           z3="5.52343"
                           zFract="0.24885457"/>
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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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                           x3="2.18471"
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                           y3="1.25605"
                           yFract="0.14002412"
                           z3="7.59098"
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                           yFract="0.39649664"
                           z3="7.74861"
                           zFract="0.34922944"/>
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                           x3="4.84656"
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                           yFract="0.14221916"
                           z3="7.74939"
                           zFract="0.34926513"/>
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                           xFract="0.39575646"
                           y3="3.53684"
                           yFract="0.39428599"
                           z3="7.80583"
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <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"/>
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                     <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"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4137.849999999996</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                     <array dataType="xsd:string" dictRef="v:freqtype" size="12">f f f f f f f f f f f f</array>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-97.38854758</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-97.35360347</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-97.37689954</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5396</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.3022721E-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>
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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"
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                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
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                  <bond atomRefs2="a30 a68" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a62" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a51" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a37 a43" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a49" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a53" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a59" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 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>
         </module>
      </module>
   </module>
</module>
