<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-05T14:37:24.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.08871871"
                        xFract="0.07027213"
                        y3="0.62970744"
                        yFract="0.07019962"
                        z3="5.37222995"
                        zFract="0.24910525"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36792161"
                        xFract="0.0705726"
                        y3="2.85104017"
                        yFract="0.31783321"
                        z3="5.51898978"
                        zFract="0.24862389"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65220304"
                        xFract="0.31793813"
                        y3="0.63208473"
                        yFract="0.07046464"
                        z3="5.51836113"
                        zFract="0.24859434"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95273721"
                        xFract="0.31958151"
                        y3="2.86636637"
                        yFract="0.31954177"
                        z3="5.70759551"
                        zFract="0.25003246"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18905252"
                        xFract="0.14128725"
                        y3="1.26625388"
                        yFract="0.14116165"
                        z3="7.5937012"
                        zFract="0.34960858"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51344739"
                        xFract="0.14150871"
                        y3="3.56767633"
                        yFract="0.39772362"
                        z3="7.74424007"
                        zFract="0.34904124"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84579741"
                        xFract="0.39800784"
                        y3="1.26791804"
                        yFract="0.14134717"
                        z3="7.74205452"
                        zFract="0.34893453"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10277751"
                        xFract="0.39381365"
                        y3="3.53150643"
                        yFract="0.39369141"
                        z3="7.87535479"
                        zFract="0.34781211"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.61564199"
                        xFract="0.06710398"
                        y3="5.08544389"
                        yFract="0.56692395"
                        z3="5.71673175"
                        zFract="0.25061533"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92888044"
                        xFract="0.06855327"
                        y3="7.34533538"
                        yFract="0.81885606"
                        z3="5.8107462"
                        zFract="0.24748444"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23253473"
                        xFract="0.319632"
                        y3="5.0932358"
                        yFract="0.56779259"
                        z3="5.83553678"
                        zFract="0.24865285"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50780835"
                        xFract="0.31931661"
                        y3="7.31881909"
                        yFract="0.81590003"
                        z3="6.00185671"
                        zFract="0.24909798"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79727308"
                        xFract="0.14096053"
                        y3="5.8123385"
                        yFract="0.64795797"
                        z3="7.82032107"
                        zFract="0.3451751"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.0785279"
                        xFract="0.14207075"
                        y3="8.02266116"
                        yFract="0.89436416"
                        z3="8.00666539"
                        zFract="0.3465726"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37356212"
                        xFract="0.38918778"
                        y3="5.82689837"
                        yFract="0.6495811"
                        z3="8.06862544"
                        zFract="0.34942432"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.65927198"
                        xFract="0.39169791"
                        y3="8.01976656"
                        yFract="0.89404147"
                        z3="8.11287212"
                        zFract="0.34413827"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.21140741"
                        xFract="0.56702319"
                        y3="0.60145746"
                        yFract="0.06705032"
                        z3="5.71638775"
                        zFract="0.25059775"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.5209642"
                        xFract="0.56783157"
                        y3="2.86648163"
                        yFract="0.31955462"
                        z3="5.8356552"
                        zFract="0.24865958"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82472014"
                        xFract="0.81891903"
                        y3="0.61440179"
                        yFract="0.06849335"
                        z3="5.81069129"
                        zFract="0.24748176"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.0860997"
                        xFract="0.81591797"
                        y3="2.86416265"
                        yFract="0.3192961"
                        z3="6.00209644"
                        zFract="0.24910936"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.43124373"
                        xFract="0.64816536"
                        y3="1.26365807"
                        yFract="0.14087227"
                        z3="7.81962554"
                        zFract="0.34513875"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.72624583"
                        xFract="0.64970782"
                        y3="3.49012725"
                        yFract="0.38907847"
                        z3="8.06891727"
                        zFract="0.34943756"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98549738"
                        xFract="0.89450698"
                        y3="1.2738166"
                        yFract="0.14200474"
                        z3="8.0066207"
                        zFract="0.3465682"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26863954"
                        xFract="0.89422577"
                        y3="3.51248136"
                        yFract="0.3915705"
                        z3="8.11358683"
                        zFract="0.34417027"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.81724798"
                        xFract="0.56894141"
                        y3="5.10297246"
                        yFract="0.56887803"
                        z3="6.03620453"
                        zFract="0.25063977"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10861651"
                        xFract="0.56969686"
                        y3="7.33728899"
                        yFract="0.81795905"
                        z3="6.15677173"
                        zFract="0.24886665"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39789962"
                        xFract="0.81801949"
                        y3="5.10980473"
                        yFract="0.56963969"
                        z3="6.15678759"
                        zFract="0.2488673"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68066649"
                        xFract="0.81824532"
                        y3="7.33868548"
                        yFract="0.81811473"
                        z3="6.3138667"
                        zFract="0.2488496"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96833623"
                        xFract="0.64323466"
                        y3="5.76883625"
                        yFract="0.64310835"
                        z3="8.19847814"
                        zFract="0.34815654"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27691248"
                        xFract="0.6433528"
                        y3="8.04458335"
                        yFract="0.89680804"
                        z3="8.38205621"
                        zFract="0.34923551"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.59363477"
                        xFract="0.89694686"
                        y3="5.76993573"
                        yFract="0.64323092"
                        z3="8.38223852"
                        zFract="0.3492436"/>
                  <atom elementType="Cu"
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                        x3="13.8874158"
                        xFract="0.89612084"
                        y3="8.03693075"
                        yFract="0.89595493"
                        z3="8.46698967"
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                        x3="3.43885873"
                        xFract="0.22268908"
                        y3="1.97594796"
                        yFract="0.22027816"
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                        y3="6.43467285"
                        yFract="0.71733564"
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                        x3="6.07356215"
                        xFract="0.219099"
                        y3="6.62689837"
                        yFract="0.73876489"
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               </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">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08872"
                           xFract="0.07027211"
                           y3="0.62971"
                           yFract="0.07019991"
                           z3="5.37223"
                           zFract="0.24910524"/>
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                           id="a10"
                           x3="2.36792"
                           xFract="0.07057245"
                           y3="2.85104"
                           yFract="0.31783319"
                           z3="5.51899"
                           zFract="0.24862391"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6522"
                           xFract="0.3179381"
                           y3="0.63208"
                           yFract="0.07046411"
                           z3="5.51836"
                           zFract="0.2485943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95274"
                           xFract="0.31958158"
                           y3="2.86637"
                           yFract="0.31954218"
                           z3="5.7076"
                           zFract="0.25003266"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18905"
                           xFract="0.14128722"
                           y3="1.26625"
                           yFract="0.14116122"
                           z3="7.5937"
                           zFract="0.34960854"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51345"
                           xFract="0.14150876"
                           y3="3.56768"
                           yFract="0.39772403"
                           z3="7.74424"
                           zFract="0.34904122"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8458"
                           xFract="0.39800798"
                           y3="1.26792"
                           yFract="0.14134739"
                           z3="7.74205"
                           zFract="0.34893431"/>
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                           id="a16"
                           x3="6.10278"
                           xFract="0.39381369"
                           y3="3.53151"
                           yFract="0.39369181"
                           z3="7.87535"
                           zFract="0.34781187"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61564"
                           xFract="0.067104"
                           y3="5.08544"
                           yFract="0.56692352"
                           z3="5.71673"
                           zFract="0.25061526"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92888"
                           xFract="0.06855297"
                           y3="7.34534"
                           yFract="0.81885657"
                           z3="5.81075"
                           zFract="0.24748461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23253"
                           xFract="0.31963131"
                           y3="5.09324"
                           yFract="0.56779306"
                           z3="5.83554"
                           zFract="0.24865301"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50781"
                           xFract="0.31931672"
                           y3="7.31882"
                           yFract="0.81590013"
                           z3="6.00186"
                           zFract="0.24909813"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79727"
                           xFract="0.14096015"
                           y3="5.81234"
                           yFract="0.64795814"
                           z3="7.82032"
                           zFract="0.34517506"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07853"
                           xFract="0.14207102"
                           y3="8.02266"
                           yFract="0.89436403"
                           z3="8.00667"
                           zFract="0.34657281"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37356"
                           xFract="0.38918748"
                           y3="5.8269"
                           yFract="0.64958128"
                           z3="8.06863"
                           zFract="0.34942454"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65927"
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                     <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="1.08779"
                           xFract="0.07021276"
                           y3="0.62916"
                           yFract="0.07013859"
                           z3="5.37383"
                           zFract="0.24918429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3677"
                           xFract="0.07054619"
                           y3="2.85113"
                           yFract="0.31784322"
                           z3="5.51898"
                           zFract="0.24862392"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65216"
                           xFract="0.31794645"
                           y3="0.63186"
                           yFract="0.07043959"
                           z3="5.51836"
                           zFract="0.24859479"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95272"
                           xFract="0.3195802"
                           y3="2.86636"
                           yFract="0.31954106"
                           z3="5.70785"
                           zFract="0.25004452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18923"
                           xFract="0.14129962"
                           y3="1.26634"
                           yFract="0.14117125"
                           z3="7.59328"
                           zFract="0.34958806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51349"
                           xFract="0.14151151"
                           y3="3.5677"
                           yFract="0.39772626"
                           z3="7.74415"
                           zFract="0.34903683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84586"
                           xFract="0.39801267"
                           y3="1.26794"
                           yFract="0.14134962"
                           z3="7.74199"
                           zFract="0.34893127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10256"
                           xFract="0.39379742"
                           y3="3.53142"
                           yFract="0.39368177"
                           z3="7.87542"
                           zFract="0.34781596"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61614"
                           xFract="0.06713623"
                           y3="5.08573"
                           yFract="0.56695585"
                           z3="5.71733"
                           zFract="0.25064162"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92829"
                           xFract="0.06846318"
                           y3="7.34593"
                           yFract="0.81892235"
                           z3="5.80918"
                           zFract="0.2474113"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23246"
                           xFract="0.31964842"
                           y3="5.09281"
                           yFract="0.56774512"
                           z3="5.83454"
                           zFract="0.24860678"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50863"
                           xFract="0.3193821"
                           y3="7.31907"
                           yFract="0.815928"
                           z3="5.99995"
                           zFract="0.24900529"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79878"
                           xFract="0.14105558"
                           y3="5.81325"
                           yFract="0.64805958"
                           z3="7.8239"
                           zFract="0.34533797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07844"
                           xFract="0.14216005"
                           y3="8.0209"
                           yFract="0.89416783"
                           z3="8.01019"
                           zFract="0.34674198"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37247"
                           xFract="0.38904714"
                           y3="5.82753"
                           yFract="0.64965151"
                           z3="8.07158"
                           zFract="0.34956572"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66029"
                           xFract="0.39176725"
                           y3="8.02029"
                           yFract="0.89409982"
                           z3="8.11274"
                           zFract="0.34412823"/>
                     <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="6.21185"
                           xFract="0.56705195"
                           y3="0.60171"
                           yFract="0.06707847"
                           z3="5.71694"
                           zFract="0.25062209"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52056"
                           xFract="0.56778315"
                           y3="2.86665"
                           yFract="0.31957339"
                           z3="5.83462"
                           zFract="0.24861166"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82497"
                           xFract="0.81898882"
                           y3="0.61358"
                           yFract="0.06840174"
                           z3="5.80922"
                           zFract="0.24741304"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08677"
                           xFract="0.8159507"
                           y3="2.86474"
                           yFract="0.31936046"
                           z3="6.00012"
                           zFract="0.24901327"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43266"
                           xFract="0.64825218"
                           y3="1.26456"
                           yFract="0.14097282"
                           z3="7.82309"
                           zFract="0.34529651"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72629"
                           xFract="0.64975914"
                           y3="3.48928"
                           yFract="0.38898402"
                           z3="8.07162"
                           zFract="0.34956628"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9837"
                           xFract="0.89427141"
                           y3="1.27493"
                           yFract="0.14212886"
                           z3="8.01031"
                           zFract="0.34674548"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26961"
                           xFract="0.89428356"
                           y3="3.51313"
                           yFract="0.39164281"
                           z3="8.11345"
                           zFract="0.34415994"/>
                     <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="8.81682"
                           xFract="0.56891406"
                           y3="5.10272"
                           yFract="0.56884989"
                           z3="6.03721"
                           zFract="0.25068883"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10835"
                           xFract="0.56966438"
                           y3="7.33741"
                           yFract="0.81797254"
                           z3="6.15681"
                           zFract="0.24886902"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39784"
                           xFract="0.8180312"
                           y3="5.10949"
                           yFract="0.5696046"
                           z3="6.15684"
                           zFract="0.24887047"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68085"
                           xFract="0.81825725"
                           y3="7.33879"
                           yFract="0.81812638"
                           z3="6.31439"
                           zFract="0.24887357"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96826"
                           xFract="0.64322819"
                           y3="5.76882"
                           yFract="0.64310654"
                           z3="8.19811"
                           zFract="0.34813943"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27689"
                           xFract="0.64335137"
                           y3="8.04457"
                           yFract="0.89680655"
                           z3="8.3820"
                           zFract="0.34923295"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59356"
                           xFract="0.89694273"
                           y3="5.76988"
                           yFract="0.64322471"
                           z3="8.38219"
                           zFract="0.34924162"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88646"
                           xFract="0.89605626"
                           y3="8.03643"
                           yFract="0.89589911"
                           z3="8.46621"
                           zFract="0.34568706"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43881"
                           xFract="0.22268481"
                           y3="1.97594"
                           yFract="0.22027727"
                           z3="9.56945"
                           zFract="0.43797288"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.27198"
                           xFract="0.46920487"
                           y3="4.20913"
                           yFract="0.46923271"
                           z3="9.87778"
                           zFract="0.43772018"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.1173"
                           xFract="0.71732422"
                           y3="6.43467"
                           yFract="0.71733532"
                           z3="10.20353"
                           zFract="0.43826655"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.07215"
                           xFract="0.21883302"
                           y3="6.62923"
                           yFract="0.73902482"
                           z3="9.06148"
                           zFract="0.39865226"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.77549"
                           xFract="0.73591754"
                           y3="2.02339"
                           yFract="0.22556699"
                           z3="9.06151"
                           zFract="0.39854542"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="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.4">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08501"
                           xFract="0.0700351"
                           y3="0.62752"
                           yFract="0.06995576"
                           z3="5.37864"
                           zFract="0.24942184"/>
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                           id="a10"
                           x3="2.36704"
                           xFract="0.07046795"
                           y3="2.85139"
                           yFract="0.31787221"
                           z3="5.51893"
                           zFract="0.24862303"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65203"
                           xFract="0.31797053"
                           y3="0.6312"
                           yFract="0.07036601"
                           z3="5.51834"
                           zFract="0.24859532"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95268"
                           xFract="0.31957744"
                           y3="2.86634"
                           yFract="0.31953883"
                           z3="5.70863"
                           zFract="0.25008144"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18975"
                           xFract="0.14133545"
                           y3="1.2666"
                           yFract="0.14120024"
                           z3="7.59203"
                           zFract="0.34952719"/>
                     <atom elementType="Cu"
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                           x3="3.51362"
                           xFract="0.14152019"
                           y3="3.56777"
                           yFract="0.39773406"
                           z3="7.74389"
                           zFract="0.34902408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84604"
                           xFract="0.39802563"
                           y3="1.26802"
                           yFract="0.14135854"
                           z3="7.74179"
                           zFract="0.34892119"/>
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                           id="a16"
                           x3="6.10191"
                           xFract="0.39374847"
                           y3="3.53117"
                           yFract="0.3936539"
                           z3="7.87563"
                           zFract="0.34782815"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.08661"
                           yFract="0.56705395"
                           z3="5.71914"
                           zFract="0.25072119"/>
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                           xFract="0.0681942"
                           y3="7.34771"
                           yFract="0.81912078"
                           z3="5.80449"
                           zFract="0.24719228"/>
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                           x3="6.23223"
                           xFract="0.31969616"
                           y3="5.09155"
                           yFract="0.56760466"
                           z3="5.83157"
                           zFract="0.24846951"/>
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                           x3="7.51108"
                           xFract="0.31957617"
                           y3="7.31984"
                           yFract="0.81601384"
                           z3="5.99422"
                           zFract="0.24872677"/>
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                           x3="4.80329"
                           xFract="0.14133883"
                           y3="5.8160"
                           yFract="0.64836615"
                           z3="7.83463"
                           zFract="0.34582628"/>
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                           xFract="0.14242827"
                           y3="8.0156"
                           yFract="0.89357698"
                           z3="8.02075"
                           zFract="0.34724951"/>
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                           x3="7.3692"
                           xFract="0.38862664"
                           y3="5.82941"
                           yFract="0.6498611"
                           z3="8.08046"
                           zFract="0.34999071"/>
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                           x3="8.66336"
                           xFract="0.39197627"
                           y3="8.02187"
                           yFract="0.89427596"
                           z3="8.11234"
                           zFract="0.34409787"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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"
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                           xFract="0.74343323"
                           y3="4.42622"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07945"
                           xFract="0.06967979"
                           y3="0.62424"
                           yFract="0.06959011"
                           z3="5.38825"
                           zFract="0.24989646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36572"
                           xFract="0.07031204"
                           y3="2.8519"
                           yFract="0.31792906"
                           z3="5.51885"
                           zFract="0.24862222"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65177"
                           xFract="0.31801981"
                           y3="0.62986"
                           yFract="0.07021663"
                           z3="5.51831"
                           zFract="0.24859689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9526"
                           xFract="0.31957138"
                           y3="2.86631"
                           yFract="0.31953549"
                           z3="5.71019"
                           zFract="0.25015528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19079"
                           xFract="0.14140711"
                           y3="1.26712"
                           yFract="0.1412582"
                           z3="7.58951"
                           zFract="0.34940451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51387"
                           xFract="0.14153659"
                           y3="3.56791"
                           yFract="0.39774967"
                           z3="7.74337"
                           zFract="0.34899861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8464"
                           xFract="0.39805265"
                           y3="1.26816"
                           yFract="0.14137414"
                           z3="7.74139"
                           zFract="0.34890106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10061"
                           xFract="0.39365058"
                           y3="3.53067"
                           yFract="0.39359816"
                           z3="7.87605"
                           zFract="0.34785254"/>
                     <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="3.62061"
                           xFract="0.06742283"
                           y3="5.08835"
                           yFract="0.56724792"
                           z3="5.72276"
                           zFract="0.25088037"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92301"
                           xFract="0.0676557"
                           y3="7.35128"
                           yFract="0.81951876"
                           z3="5.7951"
                           zFract="0.24675374"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23177"
                           xFract="0.31979219"
                           y3="5.08902"
                           yFract="0.56732261"
                           z3="5.82562"
                           zFract="0.24819453"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51599"
                           xFract="0.31996583"
                           y3="7.32137"
                           yFract="0.81618441"
                           z3="5.98277"
                           zFract="0.24817018"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81232"
                           xFract="0.14190629"
                           y3="5.8215"
                           yFract="0.64897929"
                           z3="7.8561"
                           zFract="0.34680334"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07763"
                           xFract="0.14296359"
                           y3="8.00502"
                           yFract="0.89239753"
                           z3="8.04188"
                           zFract="0.34826501"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36265"
                           xFract="0.38778469"
                           y3="5.83317"
                           yFract="0.65028026"
                           z3="8.09821"
                           zFract="0.35084023"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6695"
                           xFract="0.39239542"
                           y3="8.02501"
                           yFract="0.89462601"
                           z3="8.11154"
                           zFract="0.34403719"/>
                     <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="6.21586"
                           xFract="0.56731185"
                           y3="0.60401"
                           yFract="0.06733488"
                           z3="5.72196"
                           zFract="0.25084337"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51689"
                           xFract="0.56734676"
                           y3="2.86812"
                           yFract="0.31973726"
                           z3="5.82527"
                           zFract="0.24817894"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82722"
                           xFract="0.81961502"
                           y3="0.60622"
                           yFract="0.06758125"
                           z3="5.79601"
                           zFract="0.24679599"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09278"
                           xFract="0.81624123"
                           y3="2.86997"
                           yFract="0.3199435"
                           z3="5.98237"
                           zFract="0.24815029"/>
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                           id="a45"
                           x3="7.44538"
                           xFract="0.64903361"
                           y3="1.27263"
                           yFract="0.14187246"
                           z3="7.85428"
                           zFract="0.34671692"/>
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                           id="a46"
                           x3="8.72671"
                           xFract="0.65022344"
                           y3="3.48165"
                           yFract="0.38813343"
                           z3="8.09593"
                           zFract="0.35072402"/>
                     <atom elementType="Cu"
                           id="a47"
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                           xFract="0.89214875"
                           y3="1.28492"
                           yFract="0.14324254"
                           z3="8.04353"
                           zFract="0.3483419"/>
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                           xFract="0.89480217"
                           y3="3.51897"
                           yFract="0.39229385"
                           z3="8.11223"
                           zFract="0.3440675"/>
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                           xFract="0.66843401"
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                           yFract="0.66843362"
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                           zFract="0.05000395"/>
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                           xFract="0.66843411"
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                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
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                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343333"
                           y3="6.66878"
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                           xFract="0.74343343"
                           y3="8.91134"
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                           z3="4.28107"
                           zFract="0.15000385"/>
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                           y3="6.66878"
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                           z3="4.28107"
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                           xFract="0.99343304"
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                           z3="4.43935"
                           zFract="0.150004"/>
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                           y3="5.10048"
                           yFract="0.56860017"
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                           xFract="0.56936799"
                           y3="7.3385"
                           yFract="0.81809405"
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                           zFract="0.24888933"/>
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                           y3="5.10663"
                           yFract="0.56928577"
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                           yFract="0.8182334"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <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"/>
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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.6">
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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"
                           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="1.07683"
                           xFract="0.0695126"
                           y3="0.62269"
                           yFract="0.06941732"
                           z3="5.39278"
                           zFract="0.2501202"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3651"
                           xFract="0.07023822"
                           y3="2.85215"
                           yFract="0.31795693"
                           z3="5.5188"
                           zFract="0.24862123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65165"
                           xFract="0.31804264"
                           y3="0.62924"
                           yFract="0.07014751"
                           z3="5.51829"
                           zFract="0.24859733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95257"
                           xFract="0.31956959"
                           y3="2.86629"
                           yFract="0.31953326"
                           z3="5.71092"
                           zFract="0.25018982"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19128"
                           xFract="0.14144059"
                           y3="1.26737"
                           yFract="0.14128607"
                           z3="7.58833"
                           zFract="0.34934704"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51399"
                           xFract="0.14154485"
                           y3="3.56797"
                           yFract="0.39775636"
                           z3="7.74313"
                           zFract="0.34898684"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84657"
                           xFract="0.3980652"
                           y3="1.26823"
                           yFract="0.14138195"
                           z3="7.7412"
                           zFract="0.34889149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1000"
                           xFract="0.39360438"
                           y3="3.53044"
                           yFract="0.39357252"
                           z3="7.87625"
                           zFract="0.34786411"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <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="3.62202"
                           xFract="0.06751304"
                           y3="5.08918"
                           yFract="0.56734045"
                           z3="5.72446"
                           zFract="0.25095507"/>
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                           id="a26"
                           x3="4.92135"
                           xFract="0.06740194"
                           y3="7.35296"
                           yFract="0.81970605"
                           z3="5.79068"
                           zFract="0.24654732"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23155"
                           xFract="0.31983756"
                           y3="5.08782"
                           yFract="0.56718884"
                           z3="5.82281"
                           zFract="0.24806467"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5183"
                           xFract="0.32014914"
                           y3="7.32209"
                           yFract="0.81626467"
                           z3="5.97737"
                           zFract="0.24790771"/>
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                           id="a29"
                           x3="4.81657"
                           xFract="0.14217328"
                           y3="5.82409"
                           yFract="0.64926802"
                           z3="7.86621"
                           zFract="0.34726344"/>
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                           id="a30"
                           x3="6.07737"
                           xFract="0.14321556"
                           y3="8.00003"
                           yFract="0.89184124"
                           z3="8.05184"
                           zFract="0.3487437"/>
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                           id="a31"
                           x3="7.35956"
                           xFract="0.38738771"
                           y3="5.83494"
                           yFract="0.65047758"
                           z3="8.10657"
                           zFract="0.35124036"/>
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                           id="a32"
                           x3="8.67239"
                           xFract="0.39259204"
                           y3="8.0265"
                           yFract="0.89479211"
                           z3="8.11116"
                           zFract="0.34400845"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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="6.21712"
                           xFract="0.56739311"
                           y3="0.60474"
                           yFract="0.06741626"
                           z3="5.72353"
                           zFract="0.25091254"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51574"
                           xFract="0.5672095"
                           y3="2.86859"
                           yFract="0.31978966"
                           z3="5.82233"
                           zFract="0.24804286"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82792"
                           xFract="0.81981096"
                           y3="0.60391"
                           yFract="0.06732373"
                           z3="5.79186"
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                     <bond atomRefs2="a46 a66" order="S"/>
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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="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"/>
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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>
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               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.06307"
                           xFract="0.06859898"
                           y3="0.61519"
                           yFract="0.06858122"
                           z3="5.42088"
                           zFract="0.25149734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36543"
                           xFract="0.07033176"
                           y3="2.85104"
                           yFract="0.31783319"
                           z3="5.51629"
                           zFract="0.24850379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65068"
                           xFract="0.31789112"
                           y3="0.63028"
                           yFract="0.07026345"
                           z3="5.51586"
                           zFract="0.24848382"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94951"
                           xFract="0.31936986"
                           y3="2.86456"
                           yFract="0.3193404"
                           z3="5.71236"
                           zFract="0.25026943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18631"
                           xFract="0.14110677"
                           y3="1.26473"
                           yFract="0.14099177"
                           z3="7.58305"
                           zFract="0.34911684"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51783"
                           xFract="0.14165894"
                           y3="3.5726"
                           yFract="0.39827251"
                           z3="7.74248"
                           zFract="0.34893738"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85261"
                           xFract="0.39859297"
                           y3="1.26924"
                           yFract="0.14149454"
                           z3="7.74086"
                           zFract="0.34885634"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10125"
                           xFract="0.39366413"
                           y3="3.53154"
                           yFract="0.39369515"
                           z3="7.87523"
                           zFract="0.34781058"/>
                     <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="3.63104"
                           xFract="0.06804843"
                           y3="5.09524"
                           yFract="0.56801602"
                           z3="5.73907"
                           zFract="0.25160778"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92206"
                           xFract="0.06755387"
                           y3="7.35146"
                           yFract="0.81953883"
                           z3="5.78993"
                           zFract="0.24651242"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2286"
                           xFract="0.31939469"
                           y3="5.09066"
                           yFract="0.56750544"
                           z3="5.82442"
                           zFract="0.24814435"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52014"
                           xFract="0.32031812"
                           y3="7.32225"
                           yFract="0.81628251"
                           z3="5.97371"
                           zFract="0.24772956"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81342"
                           xFract="0.1418749"
                           y3="5.82398"
                           yFract="0.64925576"
                           z3="7.88818"
                           zFract="0.34830859"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07693"
                           xFract="0.1404098"
                           y3="8.04979"
                           yFract="0.89738848"
                           z3="8.04821"
                           zFract="0.34849071"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37475"
                           xFract="0.38912759"
                           y3="5.83005"
                           yFract="0.64993244"
                           z3="8.12507"
                           zFract="0.35207697"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6783"
                           xFract="0.39302339"
                           y3="8.02902"
                           yFract="0.89507304"
                           z3="8.10695"
                           zFract="0.34378868"/>
                     <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="6.22658"
                           xFract="0.56803934"
                           y3="0.60957"
                           yFract="0.0679547"
                           z3="5.73748"
                           zFract="0.25153491"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5167"
                           xFract="0.5675072"
                           y3="2.8649"
                           yFract="0.3193783"
                           z3="5.82356"
                           zFract="0.24810424"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8274"
                           xFract="0.81968184"
                           y3="0.60533"
                           yFract="0.06748203"
                           z3="5.7916"
                           zFract="0.24658903"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09616"
                           xFract="0.81640025"
                           y3="2.87299"
                           yFract="0.32028017"
                           z3="5.97225"
                           zFract="0.24765834"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44815"
                           xFract="0.64918365"
                           y3="1.27475"
                           yFract="0.1421088"
                           z3="7.88676"
                           zFract="0.3482368"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72896"
                           xFract="0.64932754"
                           y3="3.5017"
                           yFract="0.3903686"
                           z3="8.11843"
                           zFract="0.35174491"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00132"
                           xFract="0.89651829"
                           y3="1.26514"
                           yFract="0.14103748"
                           z3="8.05307"
                           zFract="0.3487271"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28652"
                           xFract="0.89526067"
                           y3="3.52497"
                           yFract="0.39296273"
                           z3="8.10773"
                           zFract="0.34382167"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
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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"/>
                     <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"/>
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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.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06144"
                           xFract="0.06845363"
                           y3="0.61497"
                           yFract="0.06855669"
                           z3="5.41936"
                           zFract="0.25143074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36628"
                           xFract="0.07042503"
                           y3="2.85084"
                           yFract="0.31781089"
                           z3="5.51448"
                           zFract="0.24841633"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65084"
                           xFract="0.31785939"
                           y3="0.63113"
                           yFract="0.07035821"
                           z3="5.51407"
                           zFract="0.24839754"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94848"
                           xFract="0.31929917"
                           y3="2.86404"
                           yFract="0.31928243"
                           z3="5.71201"
                           zFract="0.25025677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19255"
                           xFract="0.14148616"
                           y3="1.26876"
                           yFract="0.14144103"
                           z3="7.58474"
                           zFract="0.34917179"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51996"
                           xFract="0.14183596"
                           y3="3.57312"
                           yFract="0.39833048"
                           z3="7.74376"
                           zFract="0.34899072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8543"
                           xFract="0.39867137"
                           y3="1.27077"
                           yFract="0.14166511"
                           z3="7.74214"
                           zFract="0.34890926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10355"
                           xFract="0.39380205"
                           y3="3.53306"
                           yFract="0.3938646"
                           z3="7.87565"
                           zFract="0.34782121"/>
                     <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="3.63425"
                           xFract="0.06823711"
                           y3="5.09743"
                           yFract="0.56826016"
                           z3="5.74399"
                           zFract="0.25182683"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92357"
                           xFract="0.06784866"
                           y3="7.34878"
                           yFract="0.81924006"
                           z3="5.79347"
                           zFract="0.24667944"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22756"
                           xFract="0.31919087"
                           y3="5.09252"
                           yFract="0.56771279"
                           z3="5.8290"
                           zFract="0.24836019"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51913"
                           xFract="0.32028046"
                           y3="7.32117"
                           yFract="0.81616211"
                           z3="5.97809"
                           zFract="0.24794079"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81208"
                           xFract="0.14163431"
                           y3="5.82598"
                           yFract="0.64947872"
                           z3="7.8930"
                           zFract="0.34853637"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07971"
                           xFract="0.14020817"
                           y3="8.05826"
                           yFract="0.89833271"
                           z3="8.04519"
                           zFract="0.34832615"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37971"
                           xFract="0.38951265"
                           y3="5.83175"
                           yFract="0.65012196"
                           z3="8.13073"
                           zFract="0.35232668"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67949"
                           xFract="0.39311121"
                           y3="8.02951"
                           yFract="0.89512767"
                           z3="8.10437"
                           zFract="0.34366279"/>
                     <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="6.23026"
                           xFract="0.56829567"
                           y3="0.61136"
                           yFract="0.06815425"
                           z3="5.7426"
                           zFract="0.25176271"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51778"
                           xFract="0.56771322"
                           y3="2.86307"
                           yFract="0.31917429"
                           z3="5.82812"
                           zFract="0.24831918"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82566"
                           xFract="0.81935483"
                           y3="0.60819"
                           yFract="0.06780086"
                           z3="5.79491"
                           zFract="0.24674534"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0948"
                           xFract="0.81628489"
                           y3="2.8727"
                           yFract="0.32024784"
                           z3="5.97655"
                           zFract="0.24786549"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.45018"
                           xFract="0.64940931"
                           y3="1.27422"
                           yFract="0.14204971"
                           z3="7.89257"
                           zFract="0.34850577"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73171"
                           xFract="0.64936013"
                           y3="3.5059"
                           yFract="0.39083681"
                           z3="8.12382"
                           zFract="0.35198409"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01262"
                           xFract="0.89776053"
                           y3="1.26244"
                           yFract="0.14073648"
                           z3="8.04829"
                           zFract="0.34847363"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28725"
                           xFract="0.89527626"
                           y3="3.52596"
                           yFract="0.3930731"
                           z3="8.10519"
                           zFract="0.34369815"/>
                     <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"
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                           y3="8.91134"
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                  <formula concise="H2Cl3Cu64">
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                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <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.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06324"
                           xFract="0.06849324"
                           y3="0.61739"
                           yFract="0.06882648"
                           z3="5.40517"
                           zFract="0.25075245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36801"
                           xFract="0.07059337"
                           y3="2.85082"
                           yFract="0.31780867"
                           z3="5.51151"
                           zFract="0.24827133"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65157"
                           xFract="0.31784888"
                           y3="0.63259"
                           yFract="0.07052097"
                           z3="5.51113"
                           zFract="0.24825438"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94741"
                           xFract="0.31922184"
                           y3="2.86357"
                           yFract="0.31923003"
                           z3="5.71071"
                           zFract="0.25019935"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20809"
                           xFract="0.14244357"
                           y3="1.27857"
                           yFract="0.14253465"
                           z3="7.59045"
                           zFract="0.34937979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52313"
                           xFract="0.14217959"
                           y3="3.57245"
                           yFract="0.39825579"
                           z3="7.74681"
                           zFract="0.3491265"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85564"
                           xFract="0.39863652"
                           y3="1.27373"
                           yFract="0.14199509"
                           z3="7.74506"
                           zFract="0.34903813"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10807"
                           xFract="0.39407849"
                           y3="3.53595"
                           yFract="0.39418678"
                           z3="7.87696"
                           zFract="0.3478651"/>
                     <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="3.63777"
                           xFract="0.06844354"
                           y3="5.09984"
                           yFract="0.56852882"
                           z3="5.74905"
                           zFract="0.25205123"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92659"
                           xFract="0.06843268"
                           y3="7.34352"
                           yFract="0.81865368"
                           z3="5.80149"
                           zFract="0.24705765"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22643"
                           xFract="0.31891671"
                           y3="5.09549"
                           yFract="0.56804389"
                           z3="5.83838"
                           zFract="0.24880076"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51619"
                           xFract="0.3201301"
                           y3="7.31876"
                           yFract="0.81589344"
                           z3="5.98904"
                           zFract="0.24846959"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81038"
                           xFract="0.14122564"
                           y3="5.83038"
                           yFract="0.64996923"
                           z3="7.89501"
                           zFract="0.3486287"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08594"
                           xFract="0.14085593"
                           y3="8.05744"
                           yFract="0.8982413"
                           z3="8.04001"
                           zFract="0.34806531"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38463"
                           xFract="0.38967837"
                           y3="5.83733"
                           yFract="0.65074402"
                           z3="8.13592"
                           zFract="0.35254787"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67979"
                           xFract="0.39313521"
                           y3="8.0296"
                           yFract="0.8951377"
                           z3="8.10037"
                           zFract="0.34347317"/>
                     <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="6.23461"
                           xFract="0.56860343"
                           y3="0.61339"
                           yFract="0.06838056"
                           z3="5.74837"
                           zFract="0.25201882"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51977"
                           xFract="0.56804719"
                           y3="2.86052"
                           yFract="0.31889002"
                           z3="5.83756"
                           zFract="0.24876279"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82207"
                           xFract="0.81869183"
                           y3="0.61388"
                           yFract="0.06843518"
                           z3="5.80225"
                           zFract="0.24709227"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09126"
                           xFract="0.81600767"
                           y3="2.87153"
                           yFract="0.32011741"
                           z3="5.98768"
                           zFract="0.24840244"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.45507"
                           xFract="0.64993642"
                           y3="1.27324"
                           yFract="0.14194046"
                           z3="7.89645"
                           zFract="0.34867624"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73688"
                           xFract="0.64983323"
                           y3="3.50638"
                           yFract="0.39089032"
                           z3="8.12982"
                           zFract="0.35225127"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02218"
                           xFract="0.89851916"
                           y3="1.26542"
                           yFract="0.14106869"
                           z3="8.03822"
                           zFract="0.34796627"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28671"
                           xFract="0.89519241"
                           y3="3.52653"
                           yFract="0.39313664"
                           z3="8.10124"
                           zFract="0.34351252"/>
                     <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="8.79364"
                           xFract="0.5672931"
                           y3="5.09156"
                           yFract="0.56760577"
                           z3="6.07406"
                           zFract="0.25251182"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11066"
                           xFract="0.56973163"
                           y3="7.34022"
                           yFract="0.8182858"
                           z3="6.15057"
                           zFract="0.24856345"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4008"
                           xFract="0.81829512"
                           y3="5.10989"
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                  <formula concise="H2Cl3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                     <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.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07637"
                           xFract="0.06947813"
                           y3="0.62251"
                           yFract="0.06939725"
                           z3="5.38819"
                           zFract="0.24990541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36904"
                           xFract="0.07044416"
                           y3="2.8553"
                           yFract="0.31830809"
                           z3="5.51125"
                           zFract="0.24824862"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65561"
                           xFract="0.31829882"
                           y3="0.63152"
                           yFract="0.07040168"
                           z3="5.51067"
                           zFract="0.24822282"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95235"
                           xFract="0.31955221"
                           y3="2.86622"
                           yFract="0.31952545"
                           z3="5.71181"
                           zFract="0.25023253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21422"
                           xFract="0.1429134"
                           y3="1.28078"
                           yFract="0.14278102"
                           z3="7.58234"
                           zFract="0.34897602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52681"
                           xFract="0.14206385"
                           y3="3.58094"
                           yFract="0.39920225"
                           z3="7.74507"
                           zFract="0.34901966"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86504"
                           xFract="0.39955739"
                           y3="1.27351"
                           yFract="0.14197056"
                           z3="7.74368"
                           zFract="0.34894631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11592"
                           xFract="0.39452911"
                           y3="3.5415"
                           yFract="0.39480549"
                           z3="7.88467"
                           zFract="0.34819671"/>
                     <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="3.63365"
                           xFract="0.06821799"
                           y3="5.09673"
                           yFract="0.56818212"
                           z3="5.74798"
                           zFract="0.25201786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92418"
                           xFract="0.06793927"
                           y3="7.34821"
                           yFract="0.81917652"
                           z3="5.79858"
                           zFract="0.24691957"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22806"
                           xFract="0.31937025"
                           y3="5.09016"
                           yFract="0.5674497"
                           z3="5.84251"
                           zFract="0.24899968"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51756"
                           xFract="0.3203375"
                           y3="7.31741"
                           yFract="0.81574295"
                           z3="5.9898"
                           zFract="0.24850373"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79838"
                           xFract="0.14044716"
                           y3="5.82351"
                           yFract="0.64920337"
                           z3="7.88373"
                           zFract="0.34814295"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09591"
                           xFract="0.1418902"
                           y3="8.05617"
                           yFract="0.89809972"
                           z3="8.02964"
                           zFract="0.34754972"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38515"
                           xFract="0.38993077"
                           y3="5.83369"
                           yFract="0.65033823"
                           z3="8.1447"
                           zFract="0.35296642"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68553"
                           xFract="0.39341574"
                           y3="8.03454"
                           yFract="0.89568841"
                           z3="8.09928"
                           zFract="0.34339697"/>
                     <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="6.23129"
                           xFract="0.56837302"
                           y3="0.61176"
                           yFract="0.06819884"
                           z3="5.74866"
                           zFract="0.2520448"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51604"
                           xFract="0.5674223"
                           y3="2.86528"
                           yFract="0.31942066"
                           z3="5.84179"
                           zFract="0.24896505"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82385"
                           xFract="0.81908657"
                           y3="0.60987"
                           yFract="0.06798815"
                           z3="5.79884"
                           zFract="0.24693306"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08922"
                           xFract="0.81556891"
                           y3="2.87588"
                           yFract="0.32060235"
                           z3="5.98873"
                           zFract="0.24845056"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44805"
                           xFract="0.64964322"
                           y3="1.2663"
                           yFract="0.14116679"
                           z3="7.8885"
                           zFract="0.34833325"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73566"
                           xFract="0.65001406"
                           y3="3.5010"
                           yFract="0.39029056"
                           z3="8.14188"
                           zFract="0.3528324"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01933"
                           xFract="0.89756896"
                           y3="1.27757"
                           yFract="0.14242317"
                           z3="8.03103"
                           zFract="0.3476152"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29205"
                           xFract="0.89548203"
                           y3="3.53061"
                           yFract="0.39359148"
                           z3="8.09988"
                           zFract="0.34342617"/>
                     <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="8.79789"
                           xFract="0.56758398"
                           y3="5.09372"
                           yFract="0.56784657"
                           z3="6.07252"
                           zFract="0.25242334"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10976"
                           xFract="0.56960243"
                           y3="7.34098"
                           yFract="0.81837052"
                           z3="6.14884"
                           zFract="0.24848321"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40021"
                           xFract="0.81827918"
                           y3="5.10915"
                           yFract="0.5695667"
                           z3="6.14932"
                           zFract="0.24850963"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67634"
                           xFract="0.81795235"
                           y3="7.33643"
                           yFract="0.81786329"
                           z3="6.31286"
                           zFract="0.24881839"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96989"
                           xFract="0.64315253"
                           y3="5.77302"
                           yFract="0.64357475"
                           z3="8.19323"
                           zFract="0.34789762"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28082"
                           xFract="0.64339752"
                           y3="8.05058"
                           yFract="0.89747654"
                           z3="8.3858"
                           zFract="0.34939074"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59744"
                           xFract="0.89731556"
                           y3="5.76992"
                           yFract="0.64322917"
                           z3="8.38642"
                           zFract="0.3494298"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87422"
                           xFract="0.89508688"
                           y3="8.03258"
                           yFract="0.89546991"
                           z3="8.43804"
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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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                           y3="0.63293"
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                           z3="5.51013"
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                           yFract="0.31961018"
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                     <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.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07996"
                           xFract="0.06965467"
                           y3="0.62558"
                           yFract="0.06973949"
                           z3="5.39005"
                           zFract="0.24997762"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37182"
                           xFract="0.0706046"
                           y3="2.85725"
                           yFract="0.31852548"
                           z3="5.51069"
                           zFract="0.24821094"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65976"
                           xFract="0.31857226"
                           y3="0.63382"
                           yFract="0.07065809"
                           z3="5.50979"
                           zFract="0.24816551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95478"
                           xFract="0.31971824"
                           y3="2.86746"
                           yFract="0.31966369"
                           z3="5.71477"
                           zFract="0.25036301"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21402"
                           xFract="0.1428452"
                           y3="1.28166"
                           yFract="0.14287912"
                           z3="7.57484"
                           zFract="0.34862151"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52994"
                           xFract="0.14262519"
                           y3="3.57628"
                           yFract="0.39868276"
                           z3="7.74833"
                           zFract="0.34917212"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86416"
                           xFract="0.3991297"
                           y3="1.27968"
                           yFract="0.14265839"
                           z3="7.74712"
                           zFract="0.34910074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11492"
                           xFract="0.39445799"
                           y3="3.54104"
                           yFract="0.39475421"
                           z3="7.8891"
                           zFract="0.34840923"/>
                     <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="3.62985"
                           xFract="0.06786677"
                           y3="5.09644"
                           yFract="0.56814979"
                           z3="5.73861"
                           zFract="0.25158752"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92545"
                           xFract="0.06789489"
                           y3="7.35122"
                           yFract="0.81951208"
                           z3="5.79403"
                           zFract="0.24669635"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22971"
                           xFract="0.31948866"
                           y3="5.0909"
                           yFract="0.5675322"
                           z3="5.84057"
                           zFract="0.24890222"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51977"
                           xFract="0.32069495"
                           y3="7.31482"
                           yFract="0.81545421"
                           z3="5.98659"
                           zFract="0.24835032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79962"
                           xFract="0.14053149"
                           y3="5.82415"
                           yFract="0.64927471"
                           z3="7.87571"
                           zFract="0.34776017"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09656"
                           xFract="0.142284"
                           y3="8.05021"
                           yFract="0.8974353"
                           z3="8.02509"
                           zFract="0.34734327"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3807"
                           xFract="0.38941565"
                           y3="5.83522"
                           yFract="0.65050879"
                           z3="8.14977"
                           zFract="0.35321576"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68993"
                           xFract="0.39377943"
                           y3="8.03565"
                           yFract="0.89581215"
                           z3="8.10118"
                           zFract="0.343472"/>
                     <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="6.22981"
                           xFract="0.56832602"
                           y3="0.61003"
                           yFract="0.06800598"
                           z3="5.74061"
                           zFract="0.2516724"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51683"
                           xFract="0.56740371"
                           y3="2.86699"
                           yFract="0.31961129"
                           z3="5.84072"
                           zFract="0.24890946"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82796"
                           xFract="0.81948386"
                           y3="0.60987"
                           yFract="0.06798815"
                           z3="5.79398"
                           zFract="0.24669205"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08841"
                           xFract="0.81534457"
                           y3="2.87851"
                           yFract="0.32089554"
                           z3="5.98577"
                           zFract="0.24830895"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44152"
                           xFract="0.64923468"
                           y3="1.26229"
                           yFract="0.14071976"
                           z3="7.87786"
                           zFract="0.34785711"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73574"
                           xFract="0.65016451"
                           y3="3.49843"
                           yFract="0.39000406"
                           z3="8.14867"
                           zFract="0.35315661"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02121"
                           xFract="0.89769849"
                           y3="1.27851"
                           yFract="0.14252796"
                           z3="8.02415"
                           zFract="0.34728381"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29535"
                           xFract="0.89563943"
                           y3="3.53352"
                           yFract="0.39391588"
                           z3="8.10186"
                           zFract="0.34350514"/>
                     <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="8.80035"
                           xFract="0.5677618"
                           y3="5.0948"
                           yFract="0.56796697"
                           z3="6.07394"
                           zFract="0.25248139"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11083"
                           xFract="0.5697675"
                           y3="7.33987"
                           yFract="0.81824678"
                           z3="6.14819"
                           zFract="0.24845133"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39938"
                           xFract="0.81806179"
                           y3="5.11162"
                           yFract="0.56984206"
                           z3="6.14835"
                           zFract="0.24846217"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67784"
                           xFract="0.81805237"
                           y3="7.33724"
                           yFract="0.81795359"
                           z3="6.31549"
                           zFract="0.24893671"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97024"
                           xFract="0.64319191"
                           y3="5.77292"
                           yFract="0.64356361"
                           z3="8.19233"
                           zFract="0.34785434"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28267"
                           xFract="0.64385956"
                           y3="8.04548"
                           yFract="0.896908"
                           z3="8.38683"
                           zFract="0.34944248"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59255"
                           xFract="0.89658688"
                           y3="5.77453"
                           yFract="0.64374309"
                           z3="8.38677"
                           zFract="0.34945271"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8795"
                           xFract="0.89547288"
                           y3="8.03482"
                           yFract="0.89571962"
                           z3="8.44103"
                           zFract="0.34452261"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.44027"
                           xFract="0.22258438"
                           y3="1.98029"
                           yFract="0.22076221"
                           z3="9.56263"
                           zFract="0.43763984"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.19545"
                           xFract="0.46392009"
                           y3="4.17108"
                           yFract="0.4649909"
                           z3="9.94026"
                           zFract="0.44095047"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.1171"
                           xFract="0.71728378"
                           y3="6.43505"
                           yFract="0.71737768"
                           z3="10.20207"
                           zFract="0.43819765"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.95045"
                           xFract="0.20705617"
                           y3="6.62946"
                           yFract="0.73905046"
                           z3="8.89093"
                           zFract="0.39096168"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.71504"
                           xFract="0.73865372"
                           y3="1.86889"
                           yFract="0.20834337"
                           z3="8.89365"
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                  <formula concise="H2Cl3Cu64">
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                  <property dictRef="cml:molmass">
                     <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"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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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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                           yFract="0.49343384"
                           z3="3.64797"
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                           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"
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                           y3="0.6249"
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                           z3="5.39317"
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                           y3="2.85777"
                           yFract="0.31858345"
                           z3="5.51057"
                           zFract="0.24820167"/>
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                           y3="0.63457"
                           yFract="0.0707417"
                           z3="5.51004"
                           zFract="0.2481729"/>
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                           xFract="0.31972727"
                           y3="2.86822"
                           yFract="0.31974841"
                           z3="5.71575"
                           zFract="0.25040642"/>
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                           y3="1.28059"
                           yFract="0.14275984"
                           z3="7.57345"
                           zFract="0.34856154"/>
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                           xFract="0.14251869"
                           y3="3.57684"
                           yFract="0.39874518"
                           z3="7.74822"
                           zFract="0.34916825"/>
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                           y3="1.2792"
                           yFract="0.14260488"
                           z3="7.74745"
                           zFract="0.34912068"/>
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                           xFract="0.39439197"
                           y3="3.54014"
                           yFract="0.39465388"
                           z3="7.88868"
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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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                           x3="7.77327"
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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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                           y3="6.66878"
                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
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                           yFract="0.99343384"
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                           yFract="0.56821557"
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                           yFract="0.81949535"
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                           z3="5.83916"
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                           yFract="0.81552222"
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 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.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="1.07881"
                           xFract="0.06959849"
                           y3="0.62459"
                           yFract="0.06962913"
                           z3="5.39456"
                           zFract="0.25019524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37319"
                           xFract="0.07069482"
                           y3="2.85801"
                           yFract="0.3186102"
                           z3="5.51051"
                           zFract="0.24819723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66134"
                           xFract="0.31866446"
                           y3="0.63491"
                           yFract="0.0707796"
                           z3="5.51015"
                           zFract="0.24817611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95554"
                           xFract="0.31973063"
                           y3="2.86856"
                           yFract="0.31978632"
                           z3="5.71619"
                           zFract="0.25042594"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21212"
                           xFract="0.14274761"
                           y3="1.28011"
                           yFract="0.14270633"
                           z3="7.57283"
                           zFract="0.34853481"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5288"
                           xFract="0.14247001"
                           y3="3.57709"
                           yFract="0.39877305"
                           z3="7.74816"
                           zFract="0.34916604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86236"
                           xFract="0.39899402"
                           y3="1.27899"
                           yFract="0.14258147"
                           z3="7.74759"
                           zFract="0.34912924"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11318"
                           xFract="0.39436198"
                           y3="3.53974"
                           yFract="0.39460929"
                           z3="7.88848"
                           zFract="0.34838719"/>
                     <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="3.62946"
                           xFract="0.06778186"
                           y3="5.09729"
                           yFract="0.56824455"
                           z3="5.73786"
                           zFract="0.25155186"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92787"
                           xFract="0.06814103"
                           y3="7.3510"
                           yFract="0.81948755"
                           z3="5.79215"
                           zFract="0.24660109"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23016"
                           xFract="0.31941721"
                           y3="5.09297"
                           yFract="0.56776296"
                           z3="5.83853"
                           zFract="0.24880128"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52258"
                           xFract="0.32091716"
                           y3="7.31571"
                           yFract="0.81555343"
                           z3="5.9869"
                           zFract="0.24835535"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79865"
                           xFract="0.1404505"
                           y3="5.82392"
                           yFract="0.64924907"
                           z3="7.86845"
                           zFract="0.34742104"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09599"
                           xFract="0.14216448"
                           y3="8.05137"
                           yFract="0.89756461"
                           z3="8.0236"
                           zFract="0.34727273"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37924"
                           xFract="0.3892101"
                           y3="5.83638"
                           yFract="0.65063811"
                           z3="8.15072"
                           zFract="0.35326283"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68991"
                           xFract="0.39382581"
                           y3="8.03478"
                           yFract="0.89571516"
                           z3="8.10066"
                           zFract="0.34344899"/>
                     <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="6.22963"
                           xFract="0.56836915"
                           y3="0.60894"
                           yFract="0.06788447"
                           z3="5.73744"
                           zFract="0.25152528"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5193"
                           xFract="0.56766191"
                           y3="2.86664"
                           yFract="0.31957227"
                           z3="5.83936"
                           zFract="0.2488388"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82956"
                           xFract="0.81951358"
                           y3="0.61212"
                           yFract="0.06823898"
                           z3="5.79268"
                           zFract="0.24662238"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09007"
                           xFract="0.81544617"
                           y3="2.87957"
                           yFract="0.32101371"
                           z3="5.98646"
                           zFract="0.24833492"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44307"
                           xFract="0.64933731"
                           y3="1.26314"
                           yFract="0.14081452"
                           z3="7.87145"
                           zFract="0.34754899"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7357"
                           xFract="0.65036333"
                           y3="3.49478"
                           yFract="0.38959716"
                           z3="8.15087"
                           zFract="0.35326655"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01617"
                           xFract="0.89721186"
                           y3="1.2785"
                           yFract="0.14252684"
                           z3="8.02454"
                           zFract="0.34731676"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29489"
                           xFract="0.89557219"
                           y3="3.53393"
                           yFract="0.39396159"
                           z3="8.10136"
                           zFract="0.34348221"/>
                     <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="8.79858"
                           xFract="0.56764346"
                           y3="5.09385"
                           yFract="0.56786106"
                           z3="6.07766"
                           zFract="0.25266348"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1119"
                           xFract="0.56988315"
                           y3="7.33965"
                           yFract="0.81822225"
                           z3="6.14868"
                           zFract="0.24847171"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39962"
                           xFract="0.81800224"
                           y3="5.11311"
                           yFract="0.57000816"
                           z3="6.14835"
                           zFract="0.24845899"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67915"
                           xFract="0.81811236"
                           y3="7.33844"
                           yFract="0.81808736"
                           z3="6.31887"
                           zFract="0.24909029"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96713"
                           xFract="0.64299124"
                           y3="5.77112"
                           yFract="0.64336294"
                           z3="8.1934"
                           zFract="0.34791677"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28216"
                           xFract="0.64384302"
                           y3="8.04489"
                           yFract="0.89684222"
                           z3="8.38533"
                           zFract="0.34937421"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59431"
                           xFract="0.89675034"
                           y3="5.77465"
                           yFract="0.64375647"
                           z3="8.38454"
                           zFract="0.34934229"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88215"
                           xFract="0.89568239"
                           y3="8.03566"
                           yFract="0.89581327"
                           z3="8.4410"
                           zFract="0.34451214"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.4413"
                           xFract="0.22265063"
                           y3="1.98089"
                           yFract="0.2208291"
                           z3="9.56089"
                           zFract="0.43755383"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.19277"
                           xFract="0.46380153"
                           y3="4.16855"
                           yFract="0.46470886"
                           z3="9.94329"
                           zFract="0.44110529"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.11802"
                           xFract="0.71733384"
                           y3="6.43575"
                           yFract="0.71745572"
                           z3="10.20422"
                           zFract="0.4382952"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.94418"
                           xFract="0.20632514"
                           y3="6.63171"
                           yFract="0.73930129"
                           z3="8.89157"
                           zFract="0.39100619"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.71388"
                           xFract="0.73909635"
                           y3="1.8589"
                           yFract="0.20722968"
                           z3="8.89131"
                           zFract="0.39097305"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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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.19">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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"/>
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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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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07776"
                           xFract="0.06951642"
                           y3="0.62424"
                           yFract="0.06959011"
                           z3="5.39428"
                           zFract="0.25018565"/>
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                           x3="2.37325"
                           xFract="0.07070784"
                           y3="2.85788"
                           yFract="0.31859571"
                           z3="5.51049"
                           zFract="0.24819633"/>
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                           x3="3.66093"
                           xFract="0.31860817"
                           y3="0.63521"
                           yFract="0.07081304"
                           z3="5.51037"
                           zFract="0.24818716"/>
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                           x3="4.9561"
                           xFract="0.31975866"
                           y3="2.86903"
                           yFract="0.31983871"
                           z3="5.71618"
                           zFract="0.25042306"/>
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                           x3="2.21094"
                           xFract="0.14264465"
                           y3="1.27991"
                           yFract="0.14268403"
                           z3="7.57397"
                           zFract="0.3485923"/>
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                           xFract="0.14222333"
                           y3="3.57819"
                           yFract="0.39889568"
                           z3="7.74717"
                           zFract="0.34912307"/>
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                           x3="4.8622"
                           xFract="0.39912349"
                           y3="1.27638"
                           yFract="0.14229051"
                           z3="7.74623"
                           zFract="0.34906994"/>
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                           xFract="0.39438238"
                           y3="3.53986"
                           yFract="0.39462266"
                           z3="7.88747"
                           zFract="0.34833856"/>
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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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                           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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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           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"
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                           y3="5.09755"
                           yFract="0.56827354"
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                           yFract="0.81953437"
                           z3="5.79151"
                           zFract="0.24656845"/>
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                           xFract="0.31945818"
                           y3="5.09312"
                           yFract="0.56777968"
                           z3="5.83776"
                           zFract="0.24876325"/>
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                           xFract="0.32096117"
                           y3="7.31678"
                           yFract="0.81567271"
                           z3="5.98764"
                           zFract="0.24838536"/>
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                           xFract="0.14053387"
                           y3="5.82402"
                           yFract="0.64926022"
                           z3="7.86655"
                           zFract="0.34732864"/>
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                           xFract="0.14210255"
                           y3="8.05158"
                           yFract="0.89758802"
                           z3="8.02485"
                           zFract="0.34733281"/>
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                           xFract="0.38902362"
                           y3="5.8361"
                           yFract="0.6506069"
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                           xFract="0.39376719"
                           y3="8.03406"
                           yFract="0.8956349"
                           z3="8.10032"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                     <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="1.07736"
                           xFract="0.06948498"
                           y3="0.62411"
                           yFract="0.06957562"
                           z3="5.39417"
                           zFract="0.25018184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37327"
                           xFract="0.07071255"
                           y3="2.85783"
                           yFract="0.31859014"
                           z3="5.51049"
                           zFract="0.24819636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66077"
                           xFract="0.31858659"
                           y3="0.63532"
                           yFract="0.07082531"
                           z3="5.51045"
                           zFract="0.24819121"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95632"
                           xFract="0.31976993"
                           y3="2.86921"
                           yFract="0.31985878"
                           z3="5.71617"
                           zFract="0.25042166"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21049"
                           xFract="0.1426056"
                           y3="1.27983"
                           yFract="0.14267511"
                           z3="7.57441"
                           zFract="0.34861448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52615"
                           xFract="0.14212944"
                           y3="3.57861"
                           yFract="0.3989425"
                           z3="7.74679"
                           zFract="0.34910655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86214"
                           xFract="0.39917266"
                           y3="1.27539"
                           yFract="0.14218014"
                           z3="7.74571"
                           zFract="0.34904725"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11356"
                           xFract="0.39438927"
                           y3="3.53991"
                           yFract="0.39462824"
                           z3="7.88708"
                           zFract="0.3483198"/>
                     <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="3.63049"
                           xFract="0.06786088"
                           y3="5.09766"
                           yFract="0.5682858"
                           z3="5.73774"
                           zFract="0.25154261"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92871"
                           xFract="0.06819002"
                           y3="7.35158"
                           yFract="0.81955221"
                           z3="5.79127"
                           zFract="0.24655621"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23087"
                           xFract="0.31947473"
                           y3="5.09317"
                           yFract="0.56778525"
                           z3="5.83746"
                           zFract="0.24874844"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52406"
                           xFract="0.32097803"
                           y3="7.31719"
                           yFract="0.81571842"
                           z3="5.98792"
                           zFract="0.2483967"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79991"
                           xFract="0.14056507"
                           y3="5.82405"
                           yFract="0.64926356"
                           z3="7.86583"
                           zFract="0.34729366"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09528"
                           xFract="0.14207919"
                           y3="8.05167"
                           yFract="0.89759806"
                           z3="8.02533"
                           zFract="0.34735584"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37635"
                           xFract="0.38895185"
                           y3="5.8360"
                           yFract="0.65059575"
                           z3="8.1523"
                           zFract="0.3533463"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6885"
                           xFract="0.39374504"
                           y3="8.03378"
                           yFract="0.89560369"
                           z3="8.10018"
                           zFract="0.3434321"/>
                     <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="6.22993"
                           xFract="0.5683665"
                           y3="0.60951"
                           yFract="0.06794801"
                           z3="5.73804"
                           zFract="0.25155175"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51977"
                           xFract="0.56769179"
                           y3="2.86692"
                           yFract="0.31960349"
                           z3="5.8383"
                           zFract="0.24878699"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.83012"
                           xFract="0.81955328"
                           y3="0.61238"
                           yFract="0.06826796"
                           z3="5.79202"
                           zFract="0.24658921"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0921"
                           xFract="0.8156063"
                           y3="2.88022"
                           yFract="0.32108617"
                           z3="5.98784"
                           zFract="0.24839304"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44172"
                           xFract="0.64921014"
                           y3="1.26308"
                           yFract="0.14080783"
                           z3="7.8668"
                           zFract="0.34733374"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73361"
                           xFract="0.65021961"
                           y3="3.49373"
                           yFract="0.3894801"
                           z3="8.15246"
                           zFract="0.3533493"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01803"
                           xFract="0.89750549"
                           y3="1.27645"
                           yFract="0.14229831"
                           z3="8.02521"
                           zFract="0.34734641"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29326"
                           xFract="0.89545072"
                           y3="3.53328"
                           yFract="0.39388913"
                           z3="8.10066"
                           zFract="0.343455"/>
                     <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="8.79695"
                           xFract="0.5675492"
                           y3="5.09271"
                           yFract="0.56773397"
                           z3="6.07995"
                           zFract="0.25277806"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11264"
                           xFract="0.56997967"
                           y3="7.3392"
                           yFract="0.81817209"
                           z3="6.14913"
                           zFract="0.24849154"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39961"
                           xFract="0.81798073"
                           y3="5.11348"
                           yFract="0.57004941"
                           z3="6.14898"
                           zFract="0.2484881"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68118"
                           xFract="0.8182203"
                           y3="7.34003"
                           yFract="0.81826462"
                           z3="6.31928"
                           zFract="0.24910111"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96576"
                           xFract="0.64294877"
                           y3="5.7695"
                           yFract="0.64318235"
                           z3="8.19702"
                           zFract="0.34809411"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28137"
                           xFract="0.64374611"
                           y3="8.04526"
                           yFract="0.89688347"
                           z3="8.38432"
                           zFract="0.34932825"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59459"
                           xFract="0.89679573"
                           y3="5.77432"
                           yFract="0.64371968"
                           z3="8.38442"
                           zFract="0.34933638"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88219"
                           xFract="0.89569514"
                           y3="8.0355"
                           yFract="0.89579543"
                           z3="8.43955"
                           zFract="0.34444393"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.44159"
                           xFract="0.22265978"
                           y3="1.98123"
                           yFract="0.220867"
                           z3="9.5591"
                           zFract="0.43746803"/>
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                           x3="7.19287"
                           xFract="0.46389282"
                           y3="4.16708"
                           yFract="0.46454498"
                           z3="9.94301"
                           zFract="0.44109425"/>
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                           x3="11.11886"
                           xFract="0.71739394"
                           y3="6.43613"
                           yFract="0.71749808"
                           z3="10.20211"
                           zFract="0.43819266"/>
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                           id="a68"
                           x3="5.94044"
                           xFract="0.20583256"
                           y3="6.63407"
                           yFract="0.73956438"
                           z3="8.89092"
                           zFract="0.3909824"/>
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                           x3="8.71257"
                           xFract="0.73927958"
                           y3="1.85332"
                           yFract="0.20660763"
                           z3="8.89236"
                           zFract="0.39103566"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <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"/>
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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>
                  </property>
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               <molecule id="calculation.position.21">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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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="1.07722"
                           xFract="0.06947367"
                           y3="0.62407"
                           yFract="0.06957116"
                           z3="5.39414"
                           zFract="0.25018089"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37328"
                           xFract="0.07071463"
                           y3="2.85781"
                           yFract="0.31858791"
                           z3="5.51049"
                           zFract="0.24819636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66072"
                           xFract="0.31857954"
                           y3="0.63536"
                           yFract="0.07082977"
                           z3="5.51048"
                           zFract="0.2481927"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95639"
                           xFract="0.31977281"
                           y3="2.86928"
                           yFract="0.31986658"
                           z3="5.71617"
                           zFract="0.25042134"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21034"
                           xFract="0.14259276"
                           y3="1.2798"
                           yFract="0.14267177"
                           z3="7.57455"
                           zFract="0.34862156"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5259"
                           xFract="0.1420975"
                           y3="3.57875"
                           yFract="0.39895811"
                           z3="7.74666"
                           zFract="0.34910091"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86212"
                           xFract="0.39918905"
                           y3="1.27506"
                           yFract="0.14214335"
                           z3="7.74553"
                           zFract="0.34903937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1136"
                           xFract="0.39439203"
                           y3="3.53993"
                           yFract="0.39463047"
                           z3="7.88695"
                           zFract="0.34831352"/>
                     <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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                           x3="3.63058"
                           xFract="0.06786792"
                           y3="5.09769"
                           yFract="0.56828914"
                           z3="5.73773"
                           zFract="0.25154183"/>
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                           id="a26"
                           x3="4.92879"
                           xFract="0.06819443"
                           y3="7.35164"
                           yFract="0.8195589"
                           z3="5.79119"
                           zFract="0.2465521"/>
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                           id="a27"
                           x3="6.23094"
                           xFract="0.31948039"
                           y3="5.09319"
                           yFract="0.56778748"
                           z3="5.83737"
                           zFract="0.24874396"/>
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                           id="a28"
                           x3="7.5242"
                           xFract="0.32098379"
                           y3="7.31733"
                           yFract="0.81573403"
                           z3="5.98802"
                           zFract="0.24840077"/>
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                           id="a29"
                           x3="4.80003"
                           xFract="0.14057556"
                           y3="5.82407"
                           yFract="0.64926579"
                           z3="7.86559"
                           zFract="0.34728196"/>
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                           id="a30"
                           x3="6.09521"
                           xFract="0.14207076"
                           y3="8.0517"
                           yFract="0.8976014"
                           z3="8.02549"
                           zFract="0.34736354"/>
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                           x3="7.37609"
                           xFract="0.38892893"
                           y3="5.83596"
                           yFract="0.65059129"
                           z3="8.15245"
                           zFract="0.35335419"/>
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                           id="a32"
                           x3="8.68837"
                           xFract="0.39373747"
                           y3="8.03369"
                           yFract="0.89559365"
                           z3="8.10014"
                           zFract="0.34343074"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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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"
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                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.16843372"
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                           z3="3.96452"
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                     <bond atomRefs2="a16 a66" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
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                     <bond atomRefs2="a18 a22" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a34" order="S"/>
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                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a21 a28" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a49" order="S"/>
                     <bond atomRefs2="a23 a53" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a23 a38" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
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                     <bond atomRefs2="a24 a54" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a53" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a32" order="S"/>
                     <bond atomRefs2="a28 a57" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
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                     <bond atomRefs2="a30 a68" order="S"/>
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                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
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                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 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>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="69">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="69">0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="69">0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="69">0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="69">0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-99.08929131</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-99.06417926</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-99.08092063</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5020</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1960407E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.07771"
                        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"
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                  <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>
         </module>
      </module>
   </module>
</module>
