<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-06T10:48:01.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05326294"
                        xFract="0.0681001"
                        y3="0.60710234"
                        yFract="0.06767961"
                        z3="5.39133169"
                        zFract="0.25014595"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34043922"
                        xFract="0.06795796"
                        y3="2.85028506"
                        yFract="0.31774903"
                        z3="5.51977066"
                        zFract="0.24874127"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64723292"
                        xFract="0.31734335"
                        y3="0.63414385"
                        yFract="0.07069419"
                        z3="5.53318729"
                        zFract="0.24930429"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9102108"
                        xFract="0.31563435"
                        y3="2.86341964"
                        yFract="0.31921327"
                        z3="5.66012719"
                        zFract="0.24792198"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21843507"
                        xFract="0.14530471"
                        y3="1.24505478"
                        yFract="0.13879838"
                        z3="7.57908641"
                        zFract="0.34887012"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52511708"
                        xFract="0.14375548"
                        y3="3.54753042"
                        yFract="0.39547776"
                        z3="7.72623561"
                        zFract="0.34819231"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82031404"
                        xFract="0.39498106"
                        y3="1.27806446"
                        yFract="0.14247829"
                        z3="7.71029227"
                        zFract="0.34749354"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.06585619"
                        xFract="0.3913946"
                        y3="3.51079854"
                        yFract="0.3913829"
                        z3="7.85220674"
                        zFract="0.34686181"/>
                  <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="3.63690415"
                        xFract="0.06828068"
                        y3="5.1012656"
                        yFract="0.56868775"
                        z3="5.7173024"
                        zFract="0.25055446"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.90784558"
                        xFract="0.06621148"
                        y3="7.3508902"
                        yFract="0.81947531"
                        z3="5.82016221"
                        zFract="0.24797982"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23781786"
                        xFract="0.32094098"
                        y3="5.07886028"
                        yFract="0.56619001"
                        z3="5.8494331"
                        zFract="0.24931682"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51646785"
                        xFract="0.31990679"
                        y3="7.32326501"
                        yFract="0.81639566"
                        z3="5.9782661"
                        zFract="0.24795328"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.82690908"
                        xFract="0.14646561"
                        y3="5.76479165"
                        yFract="0.64265746"
                        z3="7.87214032"
                        zFract="0.34761225"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08617891"
                        xFract="0.14324561"
                        y3="8.0148227"
                        yFract="0.89349033"
                        z3="8.04175151"
                        zFract="0.34821791"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.35489233"
                        xFract="0.39006536"
                        y3="5.77859596"
                        yFract="0.64419636"
                        z3="8.12668995"
                        zFract="0.35229658"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67973356"
                        xFract="0.39207677"
                        y3="8.0485621"
                        yFract="0.89725159"
                        z3="8.12536647"
                        zFract="0.34462024"/>
                  <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="6.24841602"
                        xFract="0.57041162"
                        y3="0.60486077"
                        yFract="0.06742972"
                        z3="5.6887286"
                        zFract="0.24918116"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.53546854"
                        xFract="0.56942657"
                        y3="2.8630071"
                        yFract="0.31916728"
                        z3="5.82283239"
                        zFract="0.24801894"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.79353063"
                        xFract="0.81646412"
                        y3="0.60431717"
                        yFract="0.06736912"
                        z3="5.840973"
                        zFract="0.24901637"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.11445111"
                        xFract="0.8179445"
                        y3="2.87702113"
                        yFract="0.32072956"
                        z3="5.99974697"
                        zFract="0.2488953"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.37538161"
                        xFract="0.63997488"
                        y3="1.31391088"
                        yFract="0.14647444"
                        z3="7.96072235"
                        zFract="0.35186867"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68423373"
                        xFract="0.64476081"
                        y3="3.50608101"
                        yFract="0.39085699"
                        z3="8.11132205"
                        zFract="0.35153151"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97071365"
                        xFract="0.89373028"
                        y3="1.2620689"
                        yFract="0.14069511"
                        z3="8.00787355"
                        zFract="0.34668955"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27646253"
                        xFract="0.8940752"
                        y3="3.52881052"
                        yFract="0.39339087"
                        z3="8.1808645"
                        zFract="0.34729254"/>
                  <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="8.78369272"
                        xFract="0.56649631"
                        y3="5.08859308"
                        yFract="0.56727502"
                        z3="6.04574631"
                        zFract="0.2512105"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10412118"
                        xFract="0.56980795"
                        y3="7.32746335"
                        yFract="0.81686369"
                        z3="6.16450157"
                        zFract="0.24926049"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39099421"
                        xFract="0.81791896"
                        y3="5.09959463"
                        yFract="0.56850147"
                        z3="6.18942992"
                        zFract="0.25044335"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68200265"
                        xFract="0.8183837"
                        y3="7.33851944"
                        yFract="0.81809622"
                        z3="6.31369466"
                        zFract="0.24883791"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96334002"
                        xFract="0.64142929"
                        y3="5.79265017"
                        yFract="0.64576312"
                        z3="8.19043343"
                        zFract="0.34775188"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.23536404"
                        xFract="0.64031935"
                        y3="8.02688498"
                        yFract="0.89483503"
                        z3="8.35440323"
                        zFract="0.34808113"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.57462585"
                        xFract="0.89462956"
                        y3="5.77857613"
                        yFract="0.64419415"
                        z3="8.35284674"
                        zFract="0.34789821"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.85585838"
                        xFract="0.89361903"
                        y3="8.0270503"
                        yFract="0.89485346"
                        z3="8.50604938"
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                  <atom elementType="Cl"
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                        x3="2.08314407"
                        xFract="0.04886153"
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                        y3="7.18958511"
                        yFract="0.80149306"
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               <bondArray>
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                  <bond atomRefs2="a4 a6" order="S"/>
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                  <bond atomRefs2="a5 a12" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
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                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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>
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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="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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"
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a70" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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"
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                           z3="4.1228"
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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"
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" 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"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
                     <atom elementType="Cu"
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                           x3="11.39099"
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                  <formula concise="H3Cl3Cu64">
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" 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="a36 a49" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
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                           id="a61"
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                  <formula concise="H3Cl3Cu64">
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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>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           y3="0.63414"
                           yFract="0.07069376"
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                           zFract="0.24930443"/>
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                           y3="2.86342"
                           yFract="0.31921331"
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                           z3="1.74864"
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96334"
                           xFract="0.6414293"
                           y3="5.79265"
                           yFract="0.6457631"
                           z3="8.19043"
                           zFract="0.34775172"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23536"
                           xFract="0.64031924"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.3544"
                           zFract="0.348081"/>
                     <atom elementType="Cu"
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                  <formula concise="H3Cl3Cu64">
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.06767935"
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                           yFract="0.31774958"
                           z3="5.51977"
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                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
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                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
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                           z3="7.57909"
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                           yFract="0.39547771"
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                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
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                           y3="3.5108"
                           yFract="0.39138306"
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                           yFract="0.66843362"
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                           yFract="0.91843362"
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                           y3="5.99601"
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                           z3="1.74864"
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96334"
                           xFract="0.6414293"
                           y3="5.79265"
                           yFract="0.6457631"
                           z3="8.19043"
                           zFract="0.34775172"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23536"
                           xFract="0.64031924"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.3544"
                           zFract="0.348081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57463"
                           xFract="0.89462975"
                           y3="5.77858"
                           yFract="0.64419458"
                           z3="8.35285"
                           zFract="0.34789835"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85586"
                           xFract="0.8936192"
                           y3="8.02705"
                           yFract="0.89485343"
                           z3="8.50605"
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                  <formula concise="H3Cl3Cu64">
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.24343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.06767935"
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                           z3="5.51977"
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                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
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                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
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                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
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                           yFract="0.39547771"
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                           yFract="0.14247779"
                           z3="7.71029"
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                           y3="3.5108"
                           yFract="0.39138306"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="5.99601"
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                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96334"
                           xFract="0.6414293"
                           y3="5.79265"
                           yFract="0.6457631"
                           z3="8.19043"
                           zFract="0.34775172"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23536"
                           xFract="0.64031924"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.3544"
                           zFract="0.348081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57463"
                           xFract="0.89462975"
                           y3="5.77858"
                           yFract="0.64419458"
                           z3="8.35285"
                           zFract="0.34789835"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85586"
                           xFract="0.8936192"
                           y3="8.02705"
                           yFract="0.89485343"
                           z3="8.50605"
                           zFract="0.34766947"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.08314"
                           xFract="0.04886121"
                           y3="2.74629"
                           yFract="0.30615569"
                           z3="9.49855"
                           zFract="0.43725521"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.74692"
                           xFract="0.56659192"
                           y3="5.02286"
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                  <formula concise="H3Cl3Cu64">
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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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                           yFract="0.07069376"
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                           yFract="0.31921331"
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                           z3="7.71029"
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                           z3="1.74864"
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                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96334"
                           xFract="0.6414293"
                           y3="5.79265"
                           yFract="0.6457631"
                           z3="8.19043"
                           zFract="0.34775172"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23536"
                           xFract="0.64031924"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.3544"
                           zFract="0.348081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57463"
                           xFract="0.89462975"
                           y3="5.77858"
                           yFract="0.64419458"
                           z3="8.35285"
                           zFract="0.34789835"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85586"
                           xFract="0.8936192"
                           y3="8.02705"
                           yFract="0.89485343"
                           z3="8.50605"
                           zFract="0.34766947"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.08314"
                           xFract="0.04886121"
                           y3="2.74629"
                           yFract="0.30615569"
                           z3="9.49855"
                           zFract="0.43725521"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.74692"
                           xFract="0.56659192"
                           y3="5.02286"
                           yFract="0.55994711"
                           z3="10.04894"
                           zFract="0.44017533"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.42725"
                           xFract="0.80202837"
                           y3="7.18959"
                           yFract="0.80149361"
                           z3="10.29411"
                           zFract="0.43749668"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99286"
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                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96334"
                           xFract="0.6414293"
                           y3="5.79265"
                           yFract="0.6457631"
                           z3="8.19043"
                           zFract="0.34775172"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23536"
                           xFract="0.64031924"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.3544"
                           zFract="0.348081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57463"
                           xFract="0.89462975"
                           y3="5.77858"
                           yFract="0.64419458"
                           z3="8.35285"
                           zFract="0.34789835"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85586"
                           xFract="0.8936192"
                           y3="8.02705"
                           yFract="0.89485343"
                           z3="8.50605"
                           zFract="0.34766947"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.08314"
                           xFract="0.04886121"
                           y3="2.74629"
                           yFract="0.30615569"
                           z3="9.49855"
                           zFract="0.43725521"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.74692"
                           xFract="0.56659192"
                           y3="5.02286"
                           yFract="0.55994711"
                           z3="10.04894"
                           zFract="0.44017533"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.42725"
                           xFract="0.80202837"
                           y3="7.18959"
                           yFract="0.80149361"
                           z3="10.29411"
                           zFract="0.43749668"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.97286"
                           xFract="0.21390703"
                           y3="6.5451"
                           yFract="0.72964603"
                           z3="8.91838"
                           zFract="0.39233217"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.69241"
                           xFract="0.73342477"
                           y3="1.92366"
                           yFract="0.21444911"
                           z3="8.91656"
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                  <formula concise="H3Cl3Cu64">
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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="0.07069376"
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                           yFract="0.31921331"
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                           zFract="0.24792211"/>
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                           z3="7.57909"
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                           yFract="0.14247779"
                           z3="7.71029"
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                           yFract="0.39138306"
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                           y3="5.99601"
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                           z3="1.74864"
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96334"
                           xFract="0.6414293"
                           y3="5.79265"
                           yFract="0.6457631"
                           z3="8.19043"
                           zFract="0.34775172"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23536"
                           xFract="0.64031924"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.3544"
                           zFract="0.348081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57463"
                           xFract="0.89462975"
                           y3="5.77858"
                           yFract="0.64419458"
                           z3="8.35285"
                           zFract="0.34789835"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85586"
                           xFract="0.8936192"
                           y3="8.02705"
                           yFract="0.89485343"
                           z3="8.50605"
                           zFract="0.34766947"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.08314"
                           xFract="0.04886121"
                           y3="2.74629"
                           yFract="0.30615569"
                           z3="9.49855"
                           zFract="0.43725521"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.74692"
                           xFract="0.56659192"
                           y3="5.02286"
                           yFract="0.55994711"
                           z3="10.04894"
                           zFract="0.44017533"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.42725"
                           xFract="0.80202837"
                           y3="7.18959"
                           yFract="0.80149361"
                           z3="10.29411"
                           zFract="0.43749668"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.97286"
                           xFract="0.21501765"
                           y3="6.5251"
                           yFract="0.72741643"
                           z3="8.93838"
                           zFract="0.39330856"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.69241"
                           xFract="0.73342477"
                           y3="1.92366"
                           yFract="0.21444911"
                           z3="8.91656"
                           zFract="0.39211737"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.96923"
                           xFract="0.46506377"
                           y3="2.01597"
                           yFract="0.22473981"
                           z3="8.76439"
                           zFract="0.39264622"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.26">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           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"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
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                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
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                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
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                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
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                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
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                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
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                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
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                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
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                           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"
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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"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
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                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.56868824"
                           z3="5.7173"
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                           y3="7.35089"
                           yFract="0.81947529"
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                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
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                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
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                           yFract="0.64265728"
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                           yFract="0.89349003"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <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="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96334"
                           xFract="0.6414293"
                           y3="5.79265"
                           yFract="0.6457631"
                           z3="8.19043"
                           zFract="0.34775172"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23536"
                           xFract="0.64031924"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.3544"
                           zFract="0.348081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57463"
                           xFract="0.89462975"
                           y3="5.77858"
                           yFract="0.64419458"
                           z3="8.35285"
                           zFract="0.34789835"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85586"
                           xFract="0.8936192"
                           y3="8.02705"
                           yFract="0.89485343"
                           z3="8.50605"
                           zFract="0.34766947"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.08314"
                           xFract="0.04886121"
                           y3="2.74629"
                           yFract="0.30615569"
                           z3="9.49855"
                           zFract="0.43725521"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.74692"
                           xFract="0.56659192"
                           y3="5.02286"
                           yFract="0.55994711"
                           z3="10.04894"
                           zFract="0.44017533"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.42725"
                           xFract="0.80202837"
                           y3="7.18959"
                           yFract="0.80149361"
                           z3="10.29411"
                           zFract="0.43749668"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.97286"
                           xFract="0.21501765"
                           y3="6.5251"
                           yFract="0.72741643"
                           z3="8.91838"
                           zFract="0.39236557"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.71241"
                           xFract="0.73535806"
                           y3="1.92366"
                           yFract="0.21444911"
                           z3="8.91656"
                           zFract="0.39205966"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.96923"
                           xFract="0.46506377"
                           y3="2.01597"
                           yFract="0.22473981"
                           z3="8.76439"
                           zFract="0.39264622"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.28">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           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"
                           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="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
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                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
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                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
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                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
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                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
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                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
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                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
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                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           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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                           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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                           yFract="0.74343384"
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                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
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                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
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                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
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                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
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                           y3="5.76479"
                           yFract="0.64265728"
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                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
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                           xFract="0.39006491"
                           y3="5.7786"
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                           z3="8.12669"
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                           xFract="0.39207654"
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                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <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="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96334"
                           xFract="0.6414293"
                           y3="5.79265"
                           yFract="0.6457631"
                           z3="8.19043"
                           zFract="0.34775172"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23536"
                           xFract="0.64031924"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.3544"
                           zFract="0.348081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57463"
                           xFract="0.89462975"
                           y3="5.77858"
                           yFract="0.64419458"
                           z3="8.35285"
                           zFract="0.34789835"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85586"
                           xFract="0.8936192"
                           y3="8.02705"
                           yFract="0.89485343"
                           z3="8.50605"
                           zFract="0.34766947"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.08314"
                           xFract="0.04886121"
                           y3="2.74629"
                           yFract="0.30615569"
                           z3="9.49855"
                           zFract="0.43725521"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.74692"
                           xFract="0.56659192"
                           y3="5.02286"
                           yFract="0.55994711"
                           z3="10.04894"
                           zFract="0.44017533"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.42725"
                           xFract="0.80202837"
                           y3="7.18959"
                           yFract="0.80149361"
                           z3="10.29411"
                           zFract="0.43749668"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.97286"
                           xFract="0.21501765"
                           y3="6.5251"
                           yFract="0.72741643"
                           z3="8.91838"
                           zFract="0.39236557"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.69241"
                           xFract="0.73231414"
                           y3="1.94366"
                           yFract="0.21667871"
                           z3="8.91656"
                           zFract="0.39208397"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.96923"
                           xFract="0.46506377"
                           y3="2.01597"
                           yFract="0.22473981"
                           z3="8.76439"
                           zFract="0.39264622"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.30">
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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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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
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                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
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                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
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                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
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                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
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                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
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                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
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                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
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                           xFract="0.24343323"
                           y3="8.91134"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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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"
                           zFract="0.1500042"/>
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                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
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                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
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                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
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                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
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                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
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                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
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                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
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                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
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                           y3="1.51089"
                           yFract="0.16843362"
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <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="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96334"
                           xFract="0.6414293"
                           y3="5.79265"
                           yFract="0.6457631"
                           z3="8.19043"
                           zFract="0.34775172"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23536"
                           xFract="0.64031924"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.3544"
                           zFract="0.348081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57463"
                           xFract="0.89462975"
                           y3="5.77858"
                           yFract="0.64419458"
                           z3="8.35285"
                           zFract="0.34789835"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85586"
                           xFract="0.8936192"
                           y3="8.02705"
                           yFract="0.89485343"
                           z3="8.50605"
                           zFract="0.34766947"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.08314"
                           xFract="0.04886121"
                           y3="2.74629"
                           yFract="0.30615569"
                           z3="9.49855"
                           zFract="0.43725521"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.74692"
                           xFract="0.56659192"
                           y3="5.02286"
                           yFract="0.55994711"
                           z3="10.04894"
                           zFract="0.44017533"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.42725"
                           xFract="0.80202837"
                           y3="7.18959"
                           yFract="0.80149361"
                           z3="10.29411"
                           zFract="0.43749668"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.97286"
                           xFract="0.21501765"
                           y3="6.5251"
                           yFract="0.72741643"
                           z3="8.91838"
                           zFract="0.39236557"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.69241"
                           xFract="0.73342477"
                           y3="1.92366"
                           yFract="0.21444911"
                           z3="8.93656"
                           zFract="0.39306037"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.96923"
                           xFract="0.46506377"
                           y3="2.01597"
                           yFract="0.22473981"
                           z3="8.76439"
                           zFract="0.39264622"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.32">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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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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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
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                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
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                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
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                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
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                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
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                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
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                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
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                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
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                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
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                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
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                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
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                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
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                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
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                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96334"
                           xFract="0.6414293"
                           y3="5.79265"
                           yFract="0.6457631"
                           z3="8.19043"
                           zFract="0.34775172"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23536"
                           xFract="0.64031924"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.3544"
                           zFract="0.348081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57463"
                           xFract="0.89462975"
                           y3="5.77858"
                           yFract="0.64419458"
                           z3="8.35285"
                           zFract="0.34789835"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85586"
                           xFract="0.8936192"
                           y3="8.02705"
                           yFract="0.89485343"
                           z3="8.50605"
                           zFract="0.34766947"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.08314"
                           xFract="0.04886121"
                           y3="2.74629"
                           yFract="0.30615569"
                           z3="9.49855"
                           zFract="0.43725521"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.74692"
                           xFract="0.56659192"
                           y3="5.02286"
                           yFract="0.55994711"
                           z3="10.04894"
                           zFract="0.44017533"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.42725"
                           xFract="0.80202837"
                           y3="7.18959"
                           yFract="0.80149361"
                           z3="10.29411"
                           zFract="0.43749668"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.97286"
                           xFract="0.21501765"
                           y3="6.5251"
                           yFract="0.72741643"
                           z3="8.91838"
                           zFract="0.39236557"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.69241"
                           xFract="0.73342477"
                           y3="1.92366"
                           yFract="0.21444911"
                           z3="8.91656"
                           zFract="0.39211737"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.98923"
                           xFract="0.46699706"
                           y3="2.01597"
                           yFract="0.22473981"
                           z3="8.76439"
                           zFract="0.39258851"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.34">
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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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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
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                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
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                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
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                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
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                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
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                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
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                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
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                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
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                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
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                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
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                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
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                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96334"
                           xFract="0.6414293"
                           y3="5.79265"
                           yFract="0.6457631"
                           z3="8.19043"
                           zFract="0.34775172"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23536"
                           xFract="0.64031924"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.3544"
                           zFract="0.348081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57463"
                           xFract="0.89462975"
                           y3="5.77858"
                           yFract="0.64419458"
                           z3="8.35285"
                           zFract="0.34789835"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85586"
                           xFract="0.8936192"
                           y3="8.02705"
                           yFract="0.89485343"
                           z3="8.50605"
                           zFract="0.34766947"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.08314"
                           xFract="0.04886121"
                           y3="2.74629"
                           yFract="0.30615569"
                           z3="9.49855"
                           zFract="0.43725521"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.74692"
                           xFract="0.56659192"
                           y3="5.02286"
                           yFract="0.55994711"
                           z3="10.04894"
                           zFract="0.44017533"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.42725"
                           xFract="0.80202837"
                           y3="7.18959"
                           yFract="0.80149361"
                           z3="10.29411"
                           zFract="0.43749668"/>
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                           id="a68"
                           x3="5.97286"
                           xFract="0.21501765"
                           y3="6.5251"
                           yFract="0.72741643"
                           z3="8.91838"
                           zFract="0.39236557"/>
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                           id="a69"
                           x3="8.69241"
                           xFract="0.73342477"
                           y3="1.92366"
                           yFract="0.21444911"
                           z3="8.91656"
                           zFract="0.39211737"/>
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                           id="a70"
                           x3="5.96923"
                           xFract="0.46395315"
                           y3="2.03597"
                           yFract="0.2269694"
                           z3="8.76439"
                           zFract="0.39261282"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.36">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <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="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
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                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
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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"/>
                     <atom elementType="Cu"
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
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                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
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                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
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                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
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                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
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                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
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                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
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                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
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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"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           yFract="0.24343384"
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                           zFract="0.15000403"/>
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                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           yFract="0.06742963"
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                           zFract="0.24918122"/>
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                           z3="5.82283"
                           zFract="0.24801882"/>
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                           zFract="0.24901623"/>
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                           zFract="0.24889545"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
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                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
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                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
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                           xFract="0.6414293"
                           y3="5.79265"
                           yFract="0.6457631"
                           z3="8.19043"
                           zFract="0.34775172"/>
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                           x3="11.23536"
                           xFract="0.64031924"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.3544"
                           zFract="0.348081"/>
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                           x3="12.57463"
                           xFract="0.89462975"
                           y3="5.77858"
                           yFract="0.64419458"
                           z3="8.35285"
                           zFract="0.34789835"/>
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                           xFract="0.8936192"
                           y3="8.02705"
                           yFract="0.89485343"
                           z3="8.50605"
                           zFract="0.34766947"/>
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                           xFract="0.04886121"
                           y3="2.74629"
                           yFract="0.30615569"
                           z3="9.49855"
                           zFract="0.43725521"/>
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                           xFract="0.56659192"
                           y3="5.02286"
                           yFract="0.55994711"
                           z3="10.04894"
                           zFract="0.44017533"/>
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                           xFract="0.80202837"
                           y3="7.18959"
                           yFract="0.80149361"
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                           xFract="0.21501765"
                           y3="6.5251"
                           yFract="0.72741643"
                           z3="8.91838"
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                           z3="8.91656"
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
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                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
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                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
                     <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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96334"
                           xFract="0.6414293"
                           y3="5.79265"
                           yFract="0.6457631"
                           z3="8.19043"
                           zFract="0.34775172"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23536"
                           xFract="0.64031924"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.3544"
                           zFract="0.348081"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57463"
                           xFract="0.89462975"
                           y3="5.77858"
                           yFract="0.64419458"
                           z3="8.35285"
                           zFract="0.34789835"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85586"
                           xFract="0.8936192"
                           y3="8.02705"
                           yFract="0.89485343"
                           z3="8.50605"
                           zFract="0.34766947"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.08314"
                           xFract="0.04886121"
                           y3="2.74629"
                           yFract="0.30615569"
                           z3="9.49855"
                           zFract="0.43725521"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.74692"
                           xFract="0.56659192"
                           y3="5.02286"
                           yFract="0.55994711"
                           z3="10.04894"
                           zFract="0.44017533"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.42725"
                           xFract="0.80202837"
                           y3="7.18959"
                           yFract="0.80149361"
                           z3="10.29411"
                           zFract="0.43749668"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.97286"
                           xFract="0.21501765"
                           y3="6.5251"
                           yFract="0.72741643"
                           z3="8.91838"
                           zFract="0.39236557"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.69241"
                           xFract="0.73342477"
                           y3="1.92366"
                           yFract="0.21444911"
                           z3="8.91656"
                           zFract="0.39211737"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.96923"
                           xFract="0.46506377"
                           y3="2.01597"
                           yFract="0.22473981"
                           z3="8.74439"
                           zFract="0.39170323"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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">
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                  <bond atomRefs2="a35 a36" order="S"/>
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                  <bond atomRefs2="a37 a44" order="S"/>
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                  <bond atomRefs2="a47 a69" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
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                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a67" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
               </bondArray>
               <formula concise="H3Cl3Cu64">
                  <atomArray count="3 3 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4173.302999999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
