<?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">2025-09-06T10:48:01.000</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="1.07771139"
                        xFract="0.06951593"
                        y3="0.62416428"
                        yFract="0.06958167"
                        z3="5.39319112"
                        zFract="0.25013458"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.37317041"
                        xFract="0.07072026"
                        y3="2.85751785"
                        yFract="0.31855534"
                        z3="5.51057919"
                        zFract="0.24820137"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66003407"
                        xFract="0.31851499"
                        y3="0.63532837"
                        yFract="0.07082624"
                        z3="5.51042964"
                        zFract="0.24819236"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95632655"
                        xFract="0.31977344"
                        y3="2.86915817"
                        yFract="0.319853"
                        z3="5.7158153"
                        zFract="0.250405"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21049964"
                        xFract="0.14258662"
                        y3="1.28018852"
                        yFract="0.14271508"
                        z3="7.57577142"
                        zFract="0.34867804"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52535488"
                        xFract="0.14206836"
                        y3="3.57832588"
                        yFract="0.39891083"
                        z3="7.74565271"
                        zFract="0.3490557"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.86076518"
                        xFract="0.39908684"
                        y3="1.27454229"
                        yFract="0.14208564"
                        z3="7.74436022"
                        zFract="0.34898899"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11302857"
                        xFract="0.39434921"
                        y3="3.5397064"
                        yFract="0.39460554"
                        z3="7.88546865"
                        zFract="0.3482457"/>
                  <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="3.63087129"
                        xFract="0.06788668"
                        y3="5.09785915"
                        yFract="0.568308"
                        z3="5.7370564"
                        zFract="0.25150895"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92944551"
                        xFract="0.06823871"
                        y3="7.35198359"
                        yFract="0.8195972"
                        z3="5.79098238"
                        zFract="0.24653985"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23160003"
                        xFract="0.31953695"
                        y3="5.09332039"
                        yFract="0.56780202"
                        z3="5.83684483"
                        zFract="0.24871708"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.52383563"
                        xFract="0.32095093"
                        y3="7.31728751"
                        yFract="0.81572929"
                        z3="5.98827905"
                        zFract="0.24841411"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80013581"
                        xFract="0.14059082"
                        y3="5.82397945"
                        yFract="0.6492557"
                        z3="7.86496625"
                        zFract="0.3472524"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.09509485"
                        xFract="0.14202317"
                        y3="8.05235651"
                        yFract="0.89767459"
                        z3="8.02624454"
                        zFract="0.34739835"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37436592"
                        xFract="0.3887731"
                        y3="5.83576509"
                        yFract="0.65056956"
                        z3="8.15347703"
                        zFract="0.35340791"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.6871486"
                        xFract="0.3936838"
                        y3="8.0325304"
                        yFract="0.89546438"
                        z3="8.10059747"
                        zFract="0.34345777"/>
                  <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="6.22986984"
                        xFract="0.56833607"
                        y3="0.60995327"
                        yFract="0.06799743"
                        z3="5.73721173"
                        zFract="0.25151213"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52026405"
                        xFract="0.56771873"
                        y3="2.86729488"
                        yFract="0.31964528"
                        z3="5.83730268"
                        zFract="0.24873792"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.83055642"
                        xFract="0.81957534"
                        y3="0.61274238"
                        yFract="0.06830836"
                        z3="5.79145463"
                        zFract="0.24656069"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.09185018"
                        xFract="0.81558462"
                        y3="2.8801756"
                        yFract="0.32108122"
                        z3="5.98831979"
                        zFract="0.24841646"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.44217506"
                        xFract="0.6492384"
                        y3="1.26336331"
                        yFract="0.14083941"
                        z3="7.86569657"
                        zFract="0.34727993"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.73248591"
                        xFract="0.65024163"
                        y3="3.49137672"
                        yFract="0.38921776"
                        z3="8.1537643"
                        zFract="0.35341797"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="10.01764124"
                        xFract="0.89748141"
                        y3="1.27620699"
                        yFract="0.14227122"
                        z3="8.02666825"
                        zFract="0.34741669"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.29162547"
                        xFract="0.89532637"
                        y3="3.53267409"
                        yFract="0.39382158"
                        z3="8.10091164"
                        zFract="0.34347259"/>
                  <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="8.79711167"
                        xFract="0.5675663"
                        y3="5.0926835"
                        yFract="0.56773102"
                        z3="6.08151039"
                        zFract="0.25285121"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.11316846"
                        xFract="0.5700737"
                        y3="7.33842659"
                        yFract="0.81808587"
                        z3="6.14977432"
                        zFract="0.24852169"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39962709"
                        xFract="0.81794577"
                        y3="5.11413933"
                        yFract="0.57012291"
                        z3="6.14985569"
                        zFract="0.24852824"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68152475"
                        xFract="0.81824405"
                        y3="7.34020234"
                        yFract="0.81828383"
                        z3="6.31806122"
                        zFract="0.24904236"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96463342"
                        xFract="0.64288977"
                        y3="5.7686014"
                        yFract="0.64308217"
                        z3="8.19868118"
                        zFract="0.34817719"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.28104305"
                        xFract="0.64375871"
                        y3="8.04446396"
                        yFract="0.89679473"
                        z3="8.38391411"
                        zFract="0.34931139"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.59409746"
                        xFract="0.89673902"
                        y3="5.77448391"
                        yFract="0.64373795"
                        z3="8.38433251"
                        zFract="0.3493334"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.88139505"
                        xFract="0.89563251"
                        y3="8.03524408"
                        yFract="0.8957669"
                        z3="8.43872856"
                        zFract="0.34440792"/>
                  <atom elementType="Cl"
                        id="a65"
                        x3="3.44206924"
                        xFract="0.22268491"
                        y3="1.98161168"
                        yFract="0.22090955"
                        z3="9.55737385"
                        zFract="0.43738462"/>
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                        xFract="0.71744971"
                        y3="6.43648915"
                        yFract="0.71753812"
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                        id="a68"
                        x3="5.93785162"
                        xFract="0.20555112"
                        y3="6.63463251"
                        yFract="0.73962709"
                        z3="8.89163906"
                        zFract="0.39102283"/>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a5 a12" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
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                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
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                     <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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                           x3="2.61043"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           yFract="0.41843362"
                           z3="1.59037"
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                           id="a5"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           x3="6.35905"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
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                           z3="3.80624"
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                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
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                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
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                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
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                           id="a12"
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                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
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                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
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                           id="a14"
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                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
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                           id="a15"
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                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
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                           id="a16"
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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"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
                     <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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56771861"
                           y3="2.86729"
                           yFract="0.31964474"
                           z3="5.8373"
                           zFract="0.24873781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83056"
                           xFract="0.81957582"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.79145"
                           zFract="0.24656047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81558436"
                           y3="2.88018"
                           yFract="0.32108171"
                           z3="5.98832"
                           zFract="0.24841646"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44218"
                           xFract="0.64923906"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.8657"
                           zFract="0.34728008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73249"
                           xFract="0.65024184"
                           y3="3.49138"
                           yFract="0.38921813"
                           z3="8.15376"
                           zFract="0.35341775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01764"
                           xFract="0.89748112"
                           y3="1.27621"
                           yFract="0.14227156"
                           z3="8.02667"
                           zFract="0.34741677"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29163"
                           xFract="0.89532703"
                           y3="3.53267"
                           yFract="0.39382112"
                           z3="8.10091"
                           zFract="0.34347251"/>
                     <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="8.79711"
                           xFract="0.56756633"
                           y3="5.09268"
                           yFract="0.56773063"
                           z3="6.08151"
                           zFract="0.2528512"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11317"
                           xFract="0.57007366"
                           y3="7.33843"
                           yFract="0.81808625"
                           z3="6.14977"
                           zFract="0.24852148"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39963"
                           xFract="0.81794601"
                           y3="5.11414"
                           yFract="0.57012298"
                           z3="6.14986"
                           zFract="0.24852843"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68152"
                           xFract="0.81824372"
                           y3="7.3402"
                           yFract="0.81828357"
                           z3="6.31806"
                           zFract="0.24904232"/>
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                  <formula concise="H2Cl3Cu64">
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.31855558"
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                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
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                           yFract="0.3198532"
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                           yFract="0.39891129"
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                           z3="7.74436"
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                           yFract="0.91843362"
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                           y3="5.99601"
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                           z3="1.74864"
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
                     <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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56771861"
                           y3="2.86729"
                           yFract="0.31964474"
                           z3="5.8373"
                           zFract="0.24873781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83056"
                           xFract="0.81957582"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.79145"
                           zFract="0.24656047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81558436"
                           y3="2.88018"
                           yFract="0.32108171"
                           z3="5.98832"
                           zFract="0.24841646"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44218"
                           xFract="0.64923906"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.8657"
                           zFract="0.34728008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73249"
                           xFract="0.65024184"
                           y3="3.49138"
                           yFract="0.38921813"
                           z3="8.15376"
                           zFract="0.35341775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01764"
                           xFract="0.89748112"
                           y3="1.27621"
                           yFract="0.14227156"
                           z3="8.02667"
                           zFract="0.34741677"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29163"
                           xFract="0.89532703"
                           y3="3.53267"
                           yFract="0.39382112"
                           z3="8.10091"
                           zFract="0.34347251"/>
                     <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="8.79711"
                           xFract="0.56756633"
                           y3="5.09268"
                           yFract="0.56773063"
                           z3="6.08151"
                           zFract="0.2528512"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11317"
                           xFract="0.57007366"
                           y3="7.33843"
                           yFract="0.81808625"
                           z3="6.14977"
                           zFract="0.24852148"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39963"
                           xFract="0.81794601"
                           y3="5.11414"
                           yFract="0.57012298"
                           z3="6.14986"
                           zFract="0.24852843"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68152"
                           xFract="0.81824372"
                           y3="7.3402"
                           yFract="0.81828357"
                           z3="6.31806"
                           zFract="0.24904232"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96463"
                           xFract="0.64288952"
                           y3="5.7686"
                           yFract="0.64308201"
                           z3="8.19868"
                           zFract="0.34817715"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28104"
                           xFract="0.64375864"
                           y3="8.04446"
                           yFract="0.89679429"
                           z3="8.38391"
                           zFract="0.34931121"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5941"
                           xFract="0.89673948"
                           y3="5.77448"
                           yFract="0.64373751"
                           z3="8.38433"
                           zFract="0.34933328"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8814"
                           xFract="0.89563322"
                           y3="8.03524"
                           yFract="0.89576645"
                           z3="8.43873"
                           zFract="0.34440798"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.44207"
                           xFract="0.22157445"
                           y3="2.00161"
                           yFract="0.22313896"
                           z3="9.55737"
                           zFract="0.43735104"/>
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                  <formula concise="H2Cl3Cu64">
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="0.63533"
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                           z3="5.51043"
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                           yFract="0.39891129"
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                           z3="1.74864"
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
                     <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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56771861"
                           y3="2.86729"
                           yFract="0.31964474"
                           z3="5.8373"
                           zFract="0.24873781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83056"
                           xFract="0.81957582"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.79145"
                           zFract="0.24656047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81558436"
                           y3="2.88018"
                           yFract="0.32108171"
                           z3="5.98832"
                           zFract="0.24841646"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44218"
                           xFract="0.64923906"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.8657"
                           zFract="0.34728008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73249"
                           xFract="0.65024184"
                           y3="3.49138"
                           yFract="0.38921813"
                           z3="8.15376"
                           zFract="0.35341775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01764"
                           xFract="0.89748112"
                           y3="1.27621"
                           yFract="0.14227156"
                           z3="8.02667"
                           zFract="0.34741677"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29163"
                           xFract="0.89532703"
                           y3="3.53267"
                           yFract="0.39382112"
                           z3="8.10091"
                           zFract="0.34347251"/>
                     <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="8.79711"
                           xFract="0.56756633"
                           y3="5.09268"
                           yFract="0.56773063"
                           z3="6.08151"
                           zFract="0.2528512"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11317"
                           xFract="0.57007366"
                           y3="7.33843"
                           yFract="0.81808625"
                           z3="6.14977"
                           zFract="0.24852148"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39963"
                           xFract="0.81794601"
                           y3="5.11414"
                           yFract="0.57012298"
                           z3="6.14986"
                           zFract="0.24852843"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68152"
                           xFract="0.81824372"
                           y3="7.3402"
                           yFract="0.81828357"
                           z3="6.31806"
                           zFract="0.24904232"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96463"
                           xFract="0.64288952"
                           y3="5.7686"
                           yFract="0.64308201"
                           z3="8.19868"
                           zFract="0.34817715"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28104"
                           xFract="0.64375864"
                           y3="8.04446"
                           yFract="0.89679429"
                           z3="8.38391"
                           zFract="0.34931121"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5941"
                           xFract="0.89673948"
                           y3="5.77448"
                           yFract="0.64373751"
                           z3="8.38433"
                           zFract="0.34933328"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8814"
                           xFract="0.89563322"
                           y3="8.03524"
                           yFract="0.89576645"
                           z3="8.43873"
                           zFract="0.34440798"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.44207"
                           xFract="0.22268508"
                           y3="1.98161"
                           yFract="0.22090936"
                           z3="9.57737"
                           zFract="0.43832743"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.19297"
                           xFract="0.46396857"
                           y3="4.16589"
                           yFract="0.46441232"
                           z3="9.94187"
                           zFract="0.4410422"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.11964"
                           xFract="0.71744934"
                           y3="6.43649"
                           yFract="0.71753822"
                           z3="10.20086"
                           zFract="0.43813087"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.93785"
                           xFract="0.2055511"
                           y3="6.63463"
                           yFract="0.73962681"
                           z3="8.89164"
                           zFract="0.39102288"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.71136"
                           xFract="0.73937752"
                           y3="1.84945"
                           yFract="0.2061762"
                           z3="8.89237"
                           zFract="0.39104608"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                  <formula concise="H2Cl3Cu64">
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="1.27381"
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                           yFract="0.41843362"
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                           yFract="0.16843362"
                           z3="1.43209"
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                           x3="6.48498"
                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62416"
                           yFract="0.06958119"
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                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
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                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
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                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
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                           y3="1.28019"
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                           z3="7.57577"
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                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
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                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
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                           xFract="0.39434915"
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                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
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                           x3="5.1870"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
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                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.8195968"
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                           yFract="0.56780198"
                           z3="5.83684"
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                           yFract="0.81572957"
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                           yFract="0.89767498"
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
                     <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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56771861"
                           y3="2.86729"
                           yFract="0.31964474"
                           z3="5.8373"
                           zFract="0.24873781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83056"
                           xFract="0.81957582"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.79145"
                           zFract="0.24656047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81558436"
                           y3="2.88018"
                           yFract="0.32108171"
                           z3="5.98832"
                           zFract="0.24841646"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44218"
                           xFract="0.64923906"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.8657"
                           zFract="0.34728008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73249"
                           xFract="0.65024184"
                           y3="3.49138"
                           yFract="0.38921813"
                           z3="8.15376"
                           zFract="0.35341775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01764"
                           xFract="0.89748112"
                           y3="1.27621"
                           yFract="0.14227156"
                           z3="8.02667"
                           zFract="0.34741677"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29163"
                           xFract="0.89532703"
                           y3="3.53267"
                           yFract="0.39382112"
                           z3="8.10091"
                           zFract="0.34347251"/>
                     <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="8.79711"
                           xFract="0.56756633"
                           y3="5.09268"
                           yFract="0.56773063"
                           z3="6.08151"
                           zFract="0.2528512"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11317"
                           xFract="0.57007366"
                           y3="7.33843"
                           yFract="0.81808625"
                           z3="6.14977"
                           zFract="0.24852148"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39963"
                           xFract="0.81794601"
                           y3="5.11414"
                           yFract="0.57012298"
                           z3="6.14986"
                           zFract="0.24852843"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68152"
                           xFract="0.81824372"
                           y3="7.3402"
                           yFract="0.81828357"
                           z3="6.31806"
                           zFract="0.24904232"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96463"
                           xFract="0.64288952"
                           y3="5.7686"
                           yFract="0.64308201"
                           z3="8.19868"
                           zFract="0.34817715"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28104"
                           xFract="0.64375864"
                           y3="8.04446"
                           yFract="0.89679429"
                           z3="8.38391"
                           zFract="0.34931121"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5941"
                           xFract="0.89673948"
                           y3="5.77448"
                           yFract="0.64373751"
                           z3="8.38433"
                           zFract="0.34933328"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8814"
                           xFract="0.89563322"
                           y3="8.03524"
                           yFract="0.89576645"
                           z3="8.43873"
                           zFract="0.34440798"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.44207"
                           xFract="0.22268508"
                           y3="1.98161"
                           yFract="0.22090936"
                           z3="9.55737"
                           zFract="0.43738444"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.21297"
                           xFract="0.46590186"
                           y3="4.16589"
                           yFract="0.46441232"
                           z3="9.94187"
                           zFract="0.44098449"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.11964"
                           xFract="0.71744934"
                           y3="6.43649"
                           yFract="0.71753822"
                           z3="10.20086"
                           zFract="0.43813087"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.93785"
                           xFract="0.2055511"
                           y3="6.63463"
                           yFract="0.73962681"
                           z3="8.89164"
                           zFract="0.39102288"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.71136"
                           xFract="0.73937752"
                           y3="1.84945"
                           yFract="0.2061762"
                           z3="8.89237"
                           zFract="0.39104608"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           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"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
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                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
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                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
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                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
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                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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"
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
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                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
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                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
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                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
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                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
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                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
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                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
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                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
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                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
                     <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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56771861"
                           y3="2.86729"
                           yFract="0.31964474"
                           z3="5.8373"
                           zFract="0.24873781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83056"
                           xFract="0.81957582"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.79145"
                           zFract="0.24656047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81558436"
                           y3="2.88018"
                           yFract="0.32108171"
                           z3="5.98832"
                           zFract="0.24841646"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44218"
                           xFract="0.64923906"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.8657"
                           zFract="0.34728008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73249"
                           xFract="0.65024184"
                           y3="3.49138"
                           yFract="0.38921813"
                           z3="8.15376"
                           zFract="0.35341775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01764"
                           xFract="0.89748112"
                           y3="1.27621"
                           yFract="0.14227156"
                           z3="8.02667"
                           zFract="0.34741677"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29163"
                           xFract="0.89532703"
                           y3="3.53267"
                           yFract="0.39382112"
                           z3="8.10091"
                           zFract="0.34347251"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
                           x3="8.79711"
                           xFract="0.56756633"
                           y3="5.09268"
                           yFract="0.56773063"
                           z3="6.08151"
                           zFract="0.2528512"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11317"
                           xFract="0.57007366"
                           y3="7.33843"
                           yFract="0.81808625"
                           z3="6.14977"
                           zFract="0.24852148"/>
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                           id="a59"
                           x3="11.39963"
                           xFract="0.81794601"
                           y3="5.11414"
                           yFract="0.57012298"
                           z3="6.14986"
                           zFract="0.24852843"/>
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                           id="a60"
                           x3="12.68152"
                           xFract="0.81824372"
                           y3="7.3402"
                           yFract="0.81828357"
                           z3="6.31806"
                           zFract="0.24904232"/>
                     <atom elementType="Cu"
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                           x3="9.96463"
                           xFract="0.64288952"
                           y3="5.7686"
                           yFract="0.64308201"
                           z3="8.19868"
                           zFract="0.34817715"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28104"
                           xFract="0.64375864"
                           y3="8.04446"
                           yFract="0.89679429"
                           z3="8.38391"
                           zFract="0.34931121"/>
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                           x3="12.5941"
                           xFract="0.89673948"
                           y3="5.77448"
                           yFract="0.64373751"
                           z3="8.38433"
                           zFract="0.34933328"/>
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                           xFract="0.89563322"
                           y3="8.03524"
                           yFract="0.89576645"
                           z3="8.43873"
                           zFract="0.34440798"/>
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                           xFract="0.22268508"
                           y3="1.98161"
                           yFract="0.22090936"
                           z3="9.55737"
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                           xFract="0.46285795"
                           y3="4.18589"
                           yFract="0.46664192"
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                           xFract="0.71744934"
                           y3="6.43649"
                           yFract="0.71753822"
                           z3="10.20086"
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                           xFract="0.2055511"
                           y3="6.63463"
                           yFract="0.73962681"
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                           xFract="0.73937752"
                           y3="1.84945"
                           yFract="0.2061762"
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                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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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"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" 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 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
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               <molecule id="calculation.position.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>
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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="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
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                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
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                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
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                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
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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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.14">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
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                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
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                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
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                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
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                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
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                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56771861"
                           y3="2.86729"
                           yFract="0.31964474"
                           z3="5.8373"
                           zFract="0.24873781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83056"
                           xFract="0.81957582"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.79145"
                           zFract="0.24656047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81558436"
                           y3="2.88018"
                           yFract="0.32108171"
                           z3="5.98832"
                           zFract="0.24841646"/>
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                           id="a45"
                           x3="7.44218"
                           xFract="0.64923906"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.8657"
                           zFract="0.34728008"/>
                     <atom elementType="Cu"
                           id="a46"
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                     <bond atomRefs2="a47 a69" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
                     <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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56771861"
                           y3="2.86729"
                           yFract="0.31964474"
                           z3="5.8373"
                           zFract="0.24873781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83056"
                           xFract="0.81957582"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.79145"
                           zFract="0.24656047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81558436"
                           y3="2.88018"
                           yFract="0.32108171"
                           z3="5.98832"
                           zFract="0.24841646"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44218"
                           xFract="0.64923906"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.8657"
                           zFract="0.34728008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73249"
                           xFract="0.65024184"
                           y3="3.49138"
                           yFract="0.38921813"
                           z3="8.15376"
                           zFract="0.35341775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01764"
                           xFract="0.89748112"
                           y3="1.27621"
                           yFract="0.14227156"
                           z3="8.02667"
                           zFract="0.34741677"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29163"
                           xFract="0.89532703"
                           y3="3.53267"
                           yFract="0.39382112"
                           z3="8.10091"
                           zFract="0.34347251"/>
                     <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"
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                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
                     <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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56771861"
                           y3="2.86729"
                           yFract="0.31964474"
                           z3="5.8373"
                           zFract="0.24873781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83056"
                           xFract="0.81957582"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.79145"
                           zFract="0.24656047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81558436"
                           y3="2.88018"
                           yFract="0.32108171"
                           z3="5.98832"
                           zFract="0.24841646"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44218"
                           xFract="0.64923906"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.8657"
                           zFract="0.34728008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73249"
                           xFract="0.65024184"
                           y3="3.49138"
                           yFract="0.38921813"
                           z3="8.15376"
                           zFract="0.35341775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01764"
                           xFract="0.89748112"
                           y3="1.27621"
                           yFract="0.14227156"
                           z3="8.02667"
                           zFract="0.34741677"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29163"
                           xFract="0.89532703"
                           y3="3.53267"
                           yFract="0.39382112"
                           z3="8.10091"
                           zFract="0.34347251"/>
                     <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"
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                           xFract="0.99343304"
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                  <formula concise="H2Cl3Cu64">
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
                     <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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56771861"
                           y3="2.86729"
                           yFract="0.31964474"
                           z3="5.8373"
                           zFract="0.24873781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83056"
                           xFract="0.81957582"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.79145"
                           zFract="0.24656047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81558436"
                           y3="2.88018"
                           yFract="0.32108171"
                           z3="5.98832"
                           zFract="0.24841646"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44218"
                           xFract="0.64923906"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.8657"
                           zFract="0.34728008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73249"
                           xFract="0.65024184"
                           y3="3.49138"
                           yFract="0.38921813"
                           z3="8.15376"
                           zFract="0.35341775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01764"
                           xFract="0.89748112"
                           y3="1.27621"
                           yFract="0.14227156"
                           z3="8.02667"
                           zFract="0.34741677"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29163"
                           xFract="0.89532703"
                           y3="3.53267"
                           yFract="0.39382112"
                           z3="8.10091"
                           zFract="0.34347251"/>
                     <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="8.79711"
                           xFract="0.56756633"
                           y3="5.09268"
                           yFract="0.56773063"
                           z3="6.08151"
                           zFract="0.2528512"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11317"
                           xFract="0.57007366"
                           y3="7.33843"
                           yFract="0.81808625"
                           z3="6.14977"
                           zFract="0.24852148"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39963"
                           xFract="0.81794601"
                           y3="5.11414"
                           yFract="0.57012298"
                           z3="6.14986"
                           zFract="0.24852843"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68152"
                           xFract="0.81824372"
                           y3="7.3402"
                           yFract="0.81828357"
                           z3="6.31806"
                           zFract="0.24904232"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96463"
                           xFract="0.64288952"
                           y3="5.7686"
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                  <formula concise="H2Cl3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.07082642"
                           z3="5.51043"
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                           yFract="0.14208538"
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                           yFract="0.39460594"
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
                     <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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56771861"
                           y3="2.86729"
                           yFract="0.31964474"
                           z3="5.8373"
                           zFract="0.24873781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83056"
                           xFract="0.81957582"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.79145"
                           zFract="0.24656047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81558436"
                           y3="2.88018"
                           yFract="0.32108171"
                           z3="5.98832"
                           zFract="0.24841646"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44218"
                           xFract="0.64923906"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.8657"
                           zFract="0.34728008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73249"
                           xFract="0.65024184"
                           y3="3.49138"
                           yFract="0.38921813"
                           z3="8.15376"
                           zFract="0.35341775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01764"
                           xFract="0.89748112"
                           y3="1.27621"
                           yFract="0.14227156"
                           z3="8.02667"
                           zFract="0.34741677"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29163"
                           xFract="0.89532703"
                           y3="3.53267"
                           yFract="0.39382112"
                           z3="8.10091"
                           zFract="0.34347251"/>
                     <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="8.79711"
                           xFract="0.56756633"
                           y3="5.09268"
                           yFract="0.56773063"
                           z3="6.08151"
                           zFract="0.2528512"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11317"
                           xFract="0.57007366"
                           y3="7.33843"
                           yFract="0.81808625"
                           z3="6.14977"
                           zFract="0.24852148"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39963"
                           xFract="0.81794601"
                           y3="5.11414"
                           yFract="0.57012298"
                           z3="6.14986"
                           zFract="0.24852843"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68152"
                           xFract="0.81824372"
                           y3="7.3402"
                           yFract="0.81828357"
                           z3="6.31806"
                           zFract="0.24904232"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96463"
                           xFract="0.64288952"
                           y3="5.7686"
                           yFract="0.64308201"
                           z3="8.19868"
                           zFract="0.34817715"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28104"
                           xFract="0.64375864"
                           y3="8.04446"
                           yFract="0.89679429"
                           z3="8.38391"
                           zFract="0.34931121"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5941"
                           xFract="0.89673948"
                           y3="5.77448"
                           yFract="0.64373751"
                           z3="8.38433"
                           zFract="0.34933328"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8814"
                           xFract="0.89563322"
                           y3="8.03524"
                           yFract="0.89576645"
                           z3="8.43873"
                           zFract="0.34440798"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.44207"
                           xFract="0.22268508"
                           y3="1.98161"
                           yFract="0.22090936"
                           z3="9.55737"
                           zFract="0.43738444"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.19297"
                           xFract="0.46396857"
                           y3="4.16589"
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                  <formula concise="H2Cl3Cu64">
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <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="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
                     <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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56771861"
                           y3="2.86729"
                           yFract="0.31964474"
                           z3="5.8373"
                           zFract="0.24873781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83056"
                           xFract="0.81957582"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.79145"
                           zFract="0.24656047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81558436"
                           y3="2.88018"
                           yFract="0.32108171"
                           z3="5.98832"
                           zFract="0.24841646"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44218"
                           xFract="0.64923906"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.8657"
                           zFract="0.34728008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73249"
                           xFract="0.65024184"
                           y3="3.49138"
                           yFract="0.38921813"
                           z3="8.15376"
                           zFract="0.35341775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01764"
                           xFract="0.89748112"
                           y3="1.27621"
                           yFract="0.14227156"
                           z3="8.02667"
                           zFract="0.34741677"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29163"
                           xFract="0.89532703"
                           y3="3.53267"
                           yFract="0.39382112"
                           z3="8.10091"
                           zFract="0.34347251"/>
                     <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="8.79711"
                           xFract="0.56756633"
                           y3="5.09268"
                           yFract="0.56773063"
                           z3="6.08151"
                           zFract="0.2528512"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11317"
                           xFract="0.57007366"
                           y3="7.33843"
                           yFract="0.81808625"
                           z3="6.14977"
                           zFract="0.24852148"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39963"
                           xFract="0.81794601"
                           y3="5.11414"
                           yFract="0.57012298"
                           z3="6.14986"
                           zFract="0.24852843"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68152"
                           xFract="0.81824372"
                           y3="7.3402"
                           yFract="0.81828357"
                           z3="6.31806"
                           zFract="0.24904232"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96463"
                           xFract="0.64288952"
                           y3="5.7686"
                           yFract="0.64308201"
                           z3="8.19868"
                           zFract="0.34817715"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28104"
                           xFract="0.64375864"
                           y3="8.04446"
                           yFract="0.89679429"
                           z3="8.38391"
                           zFract="0.34931121"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5941"
                           xFract="0.89673948"
                           y3="5.77448"
                           yFract="0.64373751"
                           z3="8.38433"
                           zFract="0.34933328"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8814"
                           xFract="0.89563322"
                           y3="8.03524"
                           yFract="0.89576645"
                           z3="8.43873"
                           zFract="0.34440798"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.44207"
                           xFract="0.22268508"
                           y3="1.98161"
                           yFract="0.22090936"
                           z3="9.55737"
                           zFract="0.43738444"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.19297"
                           xFract="0.46396857"
                           y3="4.16589"
                           yFract="0.46441232"
                           z3="9.94187"
                           zFract="0.4410422"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.11964"
                           xFract="0.71744934"
                           y3="6.43649"
                           yFract="0.71753822"
                           z3="10.20086"
                           zFract="0.43813087"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.93785"
                           xFract="0.20666172"
                           y3="6.61463"
                           yFract="0.73739722"
                           z3="8.89164"
                           zFract="0.39105629"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.71136"
                           xFract="0.73937752"
                           y3="1.84945"
                           yFract="0.2061762"
                           z3="8.89237"
                           zFract="0.39104608"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
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                  <formula concise="H2Cl3Cu64">
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.25">
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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"
                           z3="1.27381"
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                           yFract="0.41843362"
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                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62416"
                           yFract="0.06958119"
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                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
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                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
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                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
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                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
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                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
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                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
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                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
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                           x3="5.1870"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.8195968"
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                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
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                           y3="7.31729"
                           yFract="0.81572957"
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                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
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                           xFract="0.14202251"
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                           yFract="0.89767498"
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
                     <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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56771861"
                           y3="2.86729"
                           yFract="0.31964474"
                           z3="5.8373"
                           zFract="0.24873781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83056"
                           xFract="0.81957582"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.79145"
                           zFract="0.24656047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81558436"
                           y3="2.88018"
                           yFract="0.32108171"
                           z3="5.98832"
                           zFract="0.24841646"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44218"
                           xFract="0.64923906"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.8657"
                           zFract="0.34728008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73249"
                           xFract="0.65024184"
                           y3="3.49138"
                           yFract="0.38921813"
                           z3="8.15376"
                           zFract="0.35341775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01764"
                           xFract="0.89748112"
                           y3="1.27621"
                           yFract="0.14227156"
                           z3="8.02667"
                           zFract="0.34741677"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29163"
                           xFract="0.89532703"
                           y3="3.53267"
                           yFract="0.39382112"
                           z3="8.10091"
                           zFract="0.34347251"/>
                     <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="8.79711"
                           xFract="0.56756633"
                           y3="5.09268"
                           yFract="0.56773063"
                           z3="6.08151"
                           zFract="0.2528512"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11317"
                           xFract="0.57007366"
                           y3="7.33843"
                           yFract="0.81808625"
                           z3="6.14977"
                           zFract="0.24852148"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39963"
                           xFract="0.81794601"
                           y3="5.11414"
                           yFract="0.57012298"
                           z3="6.14986"
                           zFract="0.24852843"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68152"
                           xFract="0.81824372"
                           y3="7.3402"
                           yFract="0.81828357"
                           z3="6.31806"
                           zFract="0.24904232"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96463"
                           xFract="0.64288952"
                           y3="5.7686"
                           yFract="0.64308201"
                           z3="8.19868"
                           zFract="0.34817715"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28104"
                           xFract="0.64375864"
                           y3="8.04446"
                           yFract="0.89679429"
                           z3="8.38391"
                           zFract="0.34931121"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5941"
                           xFract="0.89673948"
                           y3="5.77448"
                           yFract="0.64373751"
                           z3="8.38433"
                           zFract="0.34933328"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8814"
                           xFract="0.89563322"
                           y3="8.03524"
                           yFract="0.89576645"
                           z3="8.43873"
                           zFract="0.34440798"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.44207"
                           xFract="0.22268508"
                           y3="1.98161"
                           yFract="0.22090936"
                           z3="9.55737"
                           zFract="0.43738444"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.19297"
                           xFract="0.46396857"
                           y3="4.16589"
                           yFract="0.46441232"
                           z3="9.94187"
                           zFract="0.4410422"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.11964"
                           xFract="0.71744934"
                           y3="6.43649"
                           yFract="0.71753822"
                           z3="10.20086"
                           zFract="0.43813087"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.93785"
                           xFract="0.2055511"
                           y3="6.63463"
                           yFract="0.73962681"
                           z3="8.87164"
                           zFract="0.39007989"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.71136"
                           xFract="0.73937752"
                           y3="1.84945"
                           yFract="0.2061762"
                           z3="8.89237"
                           zFract="0.39104608"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.27">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
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                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
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                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
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                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
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                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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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                           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"
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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="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
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                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
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                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
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                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
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                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
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                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
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                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
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                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
                     <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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56771861"
                           y3="2.86729"
                           yFract="0.31964474"
                           z3="5.8373"
                           zFract="0.24873781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83056"
                           xFract="0.81957582"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.79145"
                           zFract="0.24656047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81558436"
                           y3="2.88018"
                           yFract="0.32108171"
                           z3="5.98832"
                           zFract="0.24841646"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44218"
                           xFract="0.64923906"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.8657"
                           zFract="0.34728008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73249"
                           xFract="0.65024184"
                           y3="3.49138"
                           yFract="0.38921813"
                           z3="8.15376"
                           zFract="0.35341775"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01764"
                           xFract="0.89748112"
                           y3="1.27621"
                           yFract="0.14227156"
                           z3="8.02667"
                           zFract="0.34741677"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29163"
                           xFract="0.89532703"
                           y3="3.53267"
                           yFract="0.39382112"
                           z3="8.10091"
                           zFract="0.34347251"/>
                     <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="8.79711"
                           xFract="0.56756633"
                           y3="5.09268"
                           yFract="0.56773063"
                           z3="6.08151"
                           zFract="0.2528512"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11317"
                           xFract="0.57007366"
                           y3="7.33843"
                           yFract="0.81808625"
                           z3="6.14977"
                           zFract="0.24852148"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39963"
                           xFract="0.81794601"
                           y3="5.11414"
                           yFract="0.57012298"
                           z3="6.14986"
                           zFract="0.24852843"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68152"
                           xFract="0.81824372"
                           y3="7.3402"
                           yFract="0.81828357"
                           z3="6.31806"
                           zFract="0.24904232"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96463"
                           xFract="0.64288952"
                           y3="5.7686"
                           yFract="0.64308201"
                           z3="8.19868"
                           zFract="0.34817715"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28104"
                           xFract="0.64375864"
                           y3="8.04446"
                           yFract="0.89679429"
                           z3="8.38391"
                           zFract="0.34931121"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5941"
                           xFract="0.89673948"
                           y3="5.77448"
                           yFract="0.64373751"
                           z3="8.38433"
                           zFract="0.34933328"/>
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                           x3="13.8814"
                           xFract="0.89563322"
                           y3="8.03524"
                           yFract="0.89576645"
                           z3="8.43873"
                           zFract="0.34440798"/>
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                           x3="3.44207"
                           xFract="0.22268508"
                           y3="1.98161"
                           yFract="0.22090936"
                           z3="9.55737"
                           zFract="0.43738444"/>
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                           xFract="0.46396857"
                           y3="4.16589"
                           yFract="0.46441232"
                           z3="9.94187"
                           zFract="0.4410422"/>
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                           xFract="0.71744934"
                           y3="6.43649"
                           yFract="0.71753822"
                           z3="10.20086"
                           zFract="0.43813087"/>
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                           x3="5.93785"
                           xFract="0.2055511"
                           y3="6.63463"
                           yFract="0.73962681"
                           z3="8.89164"
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                           xFract="0.73744423"
                           y3="1.84945"
                           yFract="0.2061762"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.29">
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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"/>
                     <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="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
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                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
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                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
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                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
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                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
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                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Cl3Cu64">
                     <atomArray count="2 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
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               <molecule id="calculation.position.31">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07771"
                           xFract="0.06951603"
                           y3="0.62416"
                           yFract="0.06958119"
                           z3="5.39319"
                           zFract="0.25013454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37317"
                           xFract="0.0707201"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.51058"
                           zFract="0.24820141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66003"
                           xFract="0.31851451"
                           y3="0.63533"
                           yFract="0.07082642"
                           z3="5.51043"
                           zFract="0.24819239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95633"
                           xFract="0.31977367"
                           y3="2.86916"
                           yFract="0.3198532"
                           z3="5.71582"
                           zFract="0.25040521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2105"
                           xFract="0.14258657"
                           y3="1.28019"
                           yFract="0.14271525"
                           z3="7.57577"
                           zFract="0.34867797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52535"
                           xFract="0.14206766"
                           y3="3.57833"
                           yFract="0.39891129"
                           z3="7.74565"
                           zFract="0.34905558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86077"
                           xFract="0.39908743"
                           y3="1.27454"
                           yFract="0.14208538"
                           z3="7.74436"
                           zFract="0.34898897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11303"
                           xFract="0.39434915"
                           y3="3.53971"
                           yFract="0.39460594"
                           z3="7.88547"
                           zFract="0.34824575"/>
                     <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"/>
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                           id="a25"
                           x3="3.63087"
                           xFract="0.06788651"
                           y3="5.09786"
                           yFract="0.56830809"
                           z3="5.73706"
                           zFract="0.25150912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92945"
                           xFract="0.06823934"
                           y3="7.35198"
                           yFract="0.8195968"
                           z3="5.79098"
                           zFract="0.24653973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2316"
                           xFract="0.31953697"
                           y3="5.09332"
                           yFract="0.56780198"
                           z3="5.83684"
                           zFract="0.24871685"/>
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                           id="a28"
                           x3="7.52384"
                           xFract="0.32095121"
                           y3="7.31729"
                           yFract="0.81572957"
                           z3="5.98828"
                           zFract="0.24841414"/>
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                           id="a29"
                           x3="4.80014"
                           xFract="0.14059119"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.86497"
                           zFract="0.34725256"/>
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                           id="a30"
                           x3="6.09509"
                           xFract="0.14202251"
                           y3="8.05236"
                           yFract="0.89767498"
                           z3="8.02624"
                           zFract="0.34739814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37437"
                           xFract="0.38877322"
                           y3="5.83577"
                           yFract="0.65057011"
                           z3="8.15348"
                           zFract="0.35340803"/>
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                           id="a32"
                           x3="8.68715"
                           xFract="0.39368396"
                           y3="8.03253"
                           yFract="0.89546434"
                           z3="8.1006"
                           zFract="0.34345789"/>
                     <atom elementType="Cu"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           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="6.22987"
                           xFract="0.56833627"
                           y3="0.60995"
                           yFract="0.06799707"
                           z3="5.73721"
                           zFract="0.25151205"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52026"
                           xFract="0.56771861"
                           y3="2.86729"
                           yFract="0.31964474"
                           z3="5.8373"
                           zFract="0.24873781"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83056"
                           xFract="0.81957582"
                           y3="0.61274"
                           yFract="0.06830809"
                           z3="5.79145"
                           zFract="0.24656047"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09185"
                           xFract="0.81558436"
                           y3="2.88018"
                           yFract="0.32108171"
                           z3="5.98832"
                           zFract="0.24841646"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44218"
                           xFract="0.64923906"
                           y3="1.26336"
                           yFract="0.14083904"
                           z3="7.8657"
                           zFract="0.34728008"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73249"
                           xFract="0.65024184"
                           y3="3.49138"
                           yFract="0.38921813"
                           z3="8.15376"
                           zFract="0.35341775"/>
                     <atom elementType="Cu"
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                            dictRef="cc:freeEnergy"
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                            units="nonsi:electronvolt">-99.08833889</array>
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                            units="nonsi:electronvolt">-99.06370993</array>
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                            dictRef="v:efermi"
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                            units="nonsi:electronvolt">-1.5012</array>
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                            units="nonsi:electronvolt">-0.2678188E-03</array>
                  </module>
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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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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
