<?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">
         <dummy/>
         <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">2025-09-03T17:47:20.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">13.710827103413566</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">88.68</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">40.89</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="-2.61695165"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.16717635"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-5.20805865"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.24631485"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-3.91008365"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.24631485"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-6.50119065"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-3.78221558"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.33556833"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-6.37332258"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.41470683"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-5.07534758"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.41470683"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-7.66645458"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-1.05111549"
                        xFract="0.06737252"
                        y3="0.60811392"
                        yFract="0.06779238"
                        z3="-5.34901294"
                        zFract="0.25018638"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-3.65189238"
                        xFract="0.06895235"
                        y3="2.85197057"
                        yFract="0.31793693"
                        z3="-5.38777139"
                        zFract="0.24825674"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-2.35328327"
                        xFract="0.31821575"
                        y3="0.61215932"
                        yFract="0.06824336"
                        z3="-5.38807742"
                        zFract="0.24827759"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-4.95184639"
                        xFract="0.31799631"
                        y3="2.86215484"
                        yFract="0.31907227"
                        z3="-5.52163138"
                        zFract="0.25083416"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-2.21832247"
                        xFract="0.13894969"
                        y3="1.29787999"
                        yFract="0.14468732"
                        z3="-7.42687796"
                        zFract="0.34594086"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-4.84597096"
                        xFract="0.14779545"
                        y3="3.53246589"
                        yFract="0.39379837"
                        z3="-7.52706539"
                        zFract="0.34681455"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-3.53244802"
                        xFract="0.39211288"
                        y3="1.30188879"
                        yFract="0.14513422"
                        z3="-7.56294276"
                        zFract="0.34857103"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-6.10213346"
                        xFract="0.39334872"
                        y3="3.52037625"
                        yFract="0.39245062"
                        z3="-7.62965934"
                        zFract="0.34800695"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-7.79916565"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="-10.39027265"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="-9.09229765"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="-11.68340465"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-8.96442958"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-11.55553658"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-10.25756158"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-12.84866858"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-6.25209965"
                        xFract="0.06763202"
                        y3="5.10831747"
                        yFract="0.56947389"
                        z3="-5.48979499"
                        zFract="0.24933253"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-8.84226401"
                        xFract="0.06641691"
                        y3="7.35550136"
                        yFract="0.81998936"
                        z3="-5.5592937"
                        zFract="0.24888846"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-7.54016411"
                        xFract="0.31783066"
                        y3="5.10304234"
                        yFract="0.56888582"
                        z3="-5.55804512"
                        zFract="0.24882496"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-10.12259505"
                        xFract="0.31875589"
                        y3="7.33395134"
                        yFract="0.81758697"
                        z3="-5.6770956"
                        zFract="0.25071237"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-7.40815688"
                        xFract="0.14159102"
                        y3="5.77777078"
                        yFract="0.64410437"
                        z3="-7.59484289"
                        zFract="0.34636692"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-10.01826466"
                        xFract="0.14348714"
                        y3="8.02828721"
                        yFract="0.89499135"
                        z3="-7.70686267"
                        zFract="0.34787572"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-8.72290753"
                        xFract="0.39241392"
                        y3="5.79279746"
                        yFract="0.64577954"
                        z3="-7.72981294"
                        zFract="0.34896207"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-11.30374409"
                        xFract="0.3925877"
                        y3="8.02569059"
                        yFract="0.89470188"
                        z3="-7.80616709"
                        zFract="0.34884428"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="-5.20321565"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-7.79432265"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="-6.49634765"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="-9.08745465"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-6.36847958"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="-8.95958658"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="-7.66161158"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-10.25271858"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="-3.63737949"
                        xFract="0.56737252"
                        y3="0.60811392"
                        yFract="0.06779238"
                        z3="-5.50728994"
                        zFract="0.25018638"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-6.23815638"
                        xFract="0.56895235"
                        y3="2.85197057"
                        yFract="0.31793693"
                        z3="-5.54604839"
                        zFract="0.24825674"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-4.93954727"
                        xFract="0.81821575"
                        y3="0.61215932"
                        yFract="0.06824336"
                        z3="-5.54635442"
                        zFract="0.24827759"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="-7.53811039"
                        xFract="0.81799631"
                        y3="2.86215484"
                        yFract="0.31907227"
                        z3="-5.67990838"
                        zFract="0.25083416"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-4.80458647"
                        xFract="0.63894969"
                        y3="1.29787999"
                        yFract="0.14468732"
                        z3="-7.58515496"
                        zFract="0.34594086"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-7.43223496"
                        xFract="0.64779545"
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                        yFract="0.39379837"
                        z3="-7.68534239"
                        zFract="0.34681455"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="-6.11871202"
                        xFract="0.89211288"
                        y3="1.30188879"
                        yFract="0.14513422"
                        z3="-7.72121976"
                        zFract="0.34857103"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="-8.68839746"
                        xFract="0.89334872"
                        y3="3.52037625"
                        yFract="0.39245062"
                        z3="-7.78793634"
                        zFract="0.34800695"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="-10.38542965"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="-12.97653665"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.56286885"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="-11.67856165"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.56286885"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="-14.26966865"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.64200735"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="-11.55069358"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="-14.14180058"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.73126083"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="-12.84382558"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.73126083"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="-15.43493258"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.81039933"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="-8.83836365"
                        xFract="0.56763202"
                        y3="5.10831747"
                        yFract="0.56947389"
                        z3="-5.64807199"
                        zFract="0.24933253"/>
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                        id="a58"
                        x3="-11.42852801"
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                        y3="7.35550136"
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                        z3="-5.7175707"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="-10.12642811"
                        xFract="0.81783066"
                        y3="5.10304234"
                        yFract="0.56888582"
                        z3="-5.71632212"
                        zFract="0.24882496"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="-12.70885905"
                        xFract="0.81875589"
                        y3="7.33395134"
                        yFract="0.81758697"
                        z3="-5.8353726"
                        zFract="0.25071237"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="-9.99442088"
                        xFract="0.64159102"
                        y3="5.77777078"
                        yFract="0.64410437"
                        z3="-7.75311989"
                        zFract="0.34636692"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="-12.60452866"
                        xFract="0.64348714"
                        y3="8.02828721"
                        yFract="0.89499135"
                        z3="-7.86513967"
                        zFract="0.34787572"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="-11.30917153"
                        xFract="0.89241392"
                        y3="5.79279746"
                        yFract="0.64577954"
                        z3="-7.88808994"
                        zFract="0.34896207"/>
                  <atom elementType="Cu"
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                        y3="8.02569059"
                        yFract="0.89470188"
                        z3="-7.96444409"
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                        yFract="0.07086223"
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                        z3="-9.52648129"
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                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a5 a41" order="S"/>
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                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
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                  <bond atomRefs2="a12 a16" order="S"/>
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                  <bond atomRefs2="a13 a65" order="S"/>
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                  <bond atomRefs2="a16 a29" order="S"/>
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                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
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                  <bond atomRefs2="a18 a51" order="S"/>
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                  <bond atomRefs2="a19 a21" order="S"/>
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                  <bond atomRefs2="a19 a23" order="S"/>
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                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
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                  <bond atomRefs2="a21 a23" order="S"/>
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                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
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                  <bond atomRefs2="a23 a40" order="S"/>
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                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
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                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
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                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a61" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
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                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
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                  <bond atomRefs2="a32 a60" order="S"/>
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                  <bond atomRefs2="a35 a37" order="S"/>
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                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a67" order="S"/>
                  <bond atomRefs2="a46 a68" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a48 a70" order="S"/>
                  <bond atomRefs2="a48 a57" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
               </bondArray>
               <formula concise="Cl6Cu64">
                  <atomArray count="6 64" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4279.6619999999975</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">746.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 6</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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>
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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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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"
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                           xFract="0.66843411"
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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>
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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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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"
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a46 a68" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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="8.80677"
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                           y3="5.10832"
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                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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="8.80677"
                           xFract="0.56763161"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="6.00803"
                           zFract="0.24933266"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08515"
                           xFract="0.5664172"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="6.15644"
                           zFract="0.24888831"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39206"
                           xFract="0.81783066"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="6.15529"
                           zFract="0.24882484"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68323"
                           xFract="0.81875609"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.35336"
                           zFract="0.2507122"/>
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                  <formula concise="Cl6Cu64">
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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="0.49343384"
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                           yFract="0.31907173"
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                           yFract="0.39379883"
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                           z3="1.74864"
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                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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="8.80677"
                           xFract="0.56763161"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="6.00803"
                           zFract="0.24933266"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08515"
                           xFract="0.5664172"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="6.15644"
                           zFract="0.24888831"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39206"
                           xFract="0.81783066"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="6.15529"
                           zFract="0.24882484"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68323"
                           xFract="0.81875609"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.35336"
                           zFract="0.2507122"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95647"
                           xFract="0.64159151"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="8.16011"
                           zFract="0.34636682"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26894"
                           xFract="0.64348693"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.35215"
                           zFract="0.34787566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55987"
                           xFract="0.89241333"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.37501"
                           zFract="0.34896202"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84441"
                           xFract="0.89258792"
                           y3="8.02569"
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                  <formula concise="Cl6Cu64">
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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="0.49343384"
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                           y3="0.61216"
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                           yFract="0.31907173"
                           z3="5.7233"
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                           yFract="0.39379883"
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                           z3="7.73301"
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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="8.80677"
                           xFract="0.56763161"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="6.00803"
                           zFract="0.24933266"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08515"
                           xFract="0.5664172"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="6.15644"
                           zFract="0.24888831"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39206"
                           xFract="0.81783066"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="6.15529"
                           zFract="0.24882484"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68323"
                           xFract="0.81875609"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.35336"
                           zFract="0.2507122"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95647"
                           xFract="0.64159151"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="8.16011"
                           zFract="0.34636682"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26894"
                           xFract="0.64348693"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.35215"
                           zFract="0.34787566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55987"
                           xFract="0.89241333"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.37501"
                           zFract="0.34896202"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84441"
                           xFract="0.89258792"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.53022"
                           zFract="0.34884438"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.26322"
                           xFract="0.28013928"
                           y3="0.63565"
                           yFract="0.0708621"
                           z3="9.47061"
                           zFract="0.43605772"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.27205"
                           xFract="0.12972079"
                           y3="6.8412"
                           yFract="0.76265518"
                           z3="9.8400"
                           zFract="0.43731385"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.43575"
                           xFract="0.78013948"
                           y3="0.63565"
                           yFract="0.0708621"
                           z3="9.78717"
                           zFract="0.43605799"/>
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                  <formula concise="Cl6Cu64">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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="8.80677"
                           xFract="0.56763161"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="6.00803"
                           zFract="0.24933266"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08515"
                           xFract="0.5664172"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="6.15644"
                           zFract="0.24888831"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39206"
                           xFract="0.81783066"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="6.15529"
                           zFract="0.24882484"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68323"
                           xFract="0.81875609"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.35336"
                           zFract="0.2507122"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95647"
                           xFract="0.64159151"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="8.16011"
                           zFract="0.34636682"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26894"
                           xFract="0.64348693"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.35215"
                           zFract="0.34787566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55987"
                           xFract="0.89241333"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.37501"
                           zFract="0.34896202"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84441"
                           xFract="0.89258792"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.53022"
                           zFract="0.34884438"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.26322"
                           xFract="0.28013928"
                           y3="0.63565"
                           yFract="0.0708621"
                           z3="9.47061"
                           zFract="0.43605772"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.27205"
                           xFract="0.12972079"
                           y3="6.8412"
                           yFract="0.76265518"
                           z3="9.8600"
                           zFract="0.43825684"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.41575"
                           xFract="0.77820619"
                           y3="0.63565"
                           yFract="0.0708621"
                           z3="9.78717"
                           zFract="0.4361157"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.38817"
                           xFract="0.48515869"
                           y3="4.12409"
                           yFract="0.45975247"
                           z3="9.8256"
                           zFract="0.43506668"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.44458"
                           xFract="0.62972099"
                           y3="6.8412"
                           yFract="0.76265518"
                           z3="10.17655"
                           zFract="0.43825665"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.56069"
                           xFract="0.98515791"
                           y3="4.12409"
                           yFract="0.45975247"
                           z3="10.14215"
                           zFract="0.43506651"/>
                  </atomArray>
                  <bondArray>
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                  <formula concise="Cl6Cu64">
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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="1.27381"
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                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           z3="1.43209"
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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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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60811"
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                           z3="5.3918"
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                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
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                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
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                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
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                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
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                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
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                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
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                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.56888556"
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                           yFract="0.81758682"
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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="8.80677"
                           xFract="0.56763161"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="6.00803"
                           zFract="0.24933266"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08515"
                           xFract="0.5664172"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="6.15644"
                           zFract="0.24888831"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39206"
                           xFract="0.81783066"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="6.15529"
                           zFract="0.24882484"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68323"
                           xFract="0.81875609"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.35336"
                           zFract="0.2507122"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95647"
                           xFract="0.64159151"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="8.16011"
                           zFract="0.34636682"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26894"
                           xFract="0.64348693"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.35215"
                           zFract="0.34787566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55987"
                           xFract="0.89241333"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.37501"
                           zFract="0.34896202"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84441"
                           xFract="0.89258792"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.53022"
                           zFract="0.34884438"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.26322"
                           xFract="0.28013928"
                           y3="0.63565"
                           yFract="0.0708621"
                           z3="9.47061"
                           zFract="0.43605772"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.27205"
                           xFract="0.12972079"
                           y3="6.8412"
                           yFract="0.76265518"
                           z3="9.8600"
                           zFract="0.43825684"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.43575"
                           xFract="0.7812501"
                           y3="0.61565"
                           yFract="0.0686325"
                           z3="9.78717"
                           zFract="0.4360914"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.38817"
                           xFract="0.48515869"
                           y3="4.12409"
                           yFract="0.45975247"
                           z3="9.8256"
                           zFract="0.43506668"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.44458"
                           xFract="0.62972099"
                           y3="6.8412"
                           yFract="0.76265518"
                           z3="10.17655"
                           zFract="0.43825665"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.56069"
                           xFract="0.98515791"
                           y3="4.12409"
                           yFract="0.45975247"
                           z3="10.14215"
                           zFract="0.43506651"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                     <scalar units="unit:dalton">4279.6619999999975</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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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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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"
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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"
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                           yFract="0.49343384"
                           z3="3.64797"
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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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                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
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                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
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                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
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                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
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                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
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                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
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                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
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                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
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                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           z3="5.83989"
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                           y3="5.10304"
                           yFract="0.56888556"
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                           xFract="0.31875589"
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                           yFract="0.81758682"
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                           y3="5.77777"
                           yFract="0.64410428"
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                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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="8.80677"
                           xFract="0.56763161"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="6.00803"
                           zFract="0.24933266"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08515"
                           xFract="0.5664172"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="6.15644"
                           zFract="0.24888831"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39206"
                           xFract="0.81783066"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="6.15529"
                           zFract="0.24882484"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68323"
                           xFract="0.81875609"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.35336"
                           zFract="0.2507122"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95647"
                           xFract="0.64159151"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="8.16011"
                           zFract="0.34636682"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26894"
                           xFract="0.64348693"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.35215"
                           zFract="0.34787566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55987"
                           xFract="0.89241333"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.37501"
                           zFract="0.34896202"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84441"
                           xFract="0.89258792"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.53022"
                           zFract="0.34884438"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.26322"
                           xFract="0.28013928"
                           y3="0.63565"
                           yFract="0.0708621"
                           z3="9.47061"
                           zFract="0.43605772"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.27205"
                           xFract="0.12972079"
                           y3="6.8412"
                           yFract="0.76265518"
                           z3="9.8600"
                           zFract="0.43825684"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="8.43575"
                           xFract="0.78013948"
                           y3="0.63565"
                           yFract="0.0708621"
                           z3="9.76717"
                           zFract="0.435115"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="7.38817"
                           xFract="0.48515869"
                           y3="4.12409"
                           yFract="0.45975247"
                           z3="9.8256"
                           zFract="0.43506668"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="10.44458"
                           xFract="0.62972099"
                           y3="6.8412"
                           yFract="0.76265518"
                           z3="10.17655"
                           zFract="0.43825665"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.56069"
                           xFract="0.98515791"
                           y3="4.12409"
                           yFract="0.45975247"
                           z3="10.14215"
                           zFract="0.43506651"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.20">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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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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                           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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                           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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                           id="a9"
                           x3="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
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                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
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                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
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                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
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                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
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                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
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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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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
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                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
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                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
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                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
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                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
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                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
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                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
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                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           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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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
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                     <scalar units="unit:dalton">4279.6619999999975</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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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"
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                           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"
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                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           xFract="0.56763161"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="6.00803"
                           zFract="0.24933266"/>
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                           x3="10.08515"
                           xFract="0.5664172"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="6.15644"
                           zFract="0.24888831"/>
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                           xFract="0.81783066"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="6.15529"
                           zFract="0.24882484"/>
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                           xFract="0.81875609"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.35336"
                           zFract="0.2507122"/>
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                           xFract="0.64159151"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="8.16011"
                           zFract="0.34636682"/>
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                           xFract="0.64348693"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.35215"
                           zFract="0.34787566"/>
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                           xFract="0.89241333"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.37501"
                           zFract="0.34896202"/>
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                           xFract="0.89258792"
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                           z3="8.53022"
                           zFract="0.34884438"/>
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                           xFract="0.28013928"
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                           z3="9.47061"
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                           xFract="0.12972079"
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                           z3="9.78717"
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                           z3="9.8256"
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                           y3="6.8412"
                           yFract="0.76265518"
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                           y3="4.12409"
                           yFract="0.45975247"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.22">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
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                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
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                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
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                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
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                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
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                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
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                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
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                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
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                           z3="3.80624"
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                           yFract="0.06779194"
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                           z3="5.7233"
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                           z3="3.96452"
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                           yFract="0.99343384"
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                           zFract="0.1500042"/>
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                           yFract="0.56947417"
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                           z3="5.83989"
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                           zFract="0.24882503"/>
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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"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
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               <molecule id="calculation.position.24">
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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"
                           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"/>
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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"/>
                     <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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
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                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
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                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
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                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
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                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
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                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
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                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
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                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
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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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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           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"
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                           x3="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
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                           xFract="0.63895001"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
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               <molecule id="calculation.position.26">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
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                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
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                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
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                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <atom elementType="Cu"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
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                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
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                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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"
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                           x3="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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"
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                     <bond atomRefs2="a46 a68" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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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                           zFract="0.15000386"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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="8.80677"
                           xFract="0.56763161"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="6.00803"
                           zFract="0.24933266"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08515"
                           xFract="0.5664172"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="6.15644"
                           zFract="0.24888831"/>
                     <atom elementType="Cu"
                           id="a59"
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                           xFract="0.81783066"
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                  <formula concise="Cl6Cu64">
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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="8.80677"
                           xFract="0.56763161"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="6.00803"
                           zFract="0.24933266"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08515"
                           xFract="0.5664172"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="6.15644"
                           zFract="0.24888831"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39206"
                           xFract="0.81783066"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="6.15529"
                           zFract="0.24882484"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68323"
                           xFract="0.81875609"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.35336"
                           zFract="0.2507122"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95647"
                           xFract="0.64159151"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="8.16011"
                           zFract="0.34636682"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26894"
                           xFract="0.64348693"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.35215"
                           zFract="0.34787566"/>
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                  <formula concise="Cl6Cu64">
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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="0.49343384"
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                           yFract="0.31793687"
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                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
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                           yFract="0.39379883"
                           z3="7.69851"
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                           z3="7.73301"
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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="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a68" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cl6Cu64">
                     <atomArray count="6 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4279.6619999999975</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <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="1.04632"
                           xFract="0.06737301"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.3918"
                           zFract="0.25018638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35169"
                           xFract="0.06895194"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.51024"
                           zFract="0.24825662"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64363"
                           xFract="0.31821586"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.51041"
                           zFract="0.24827746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93392"
                           xFract="0.31799669"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
                           zFract="0.25083426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18304"
                           xFract="0.13894982"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.51666"
                           zFract="0.34594065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55826"
                           xFract="0.14779555"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.69851"
                           zFract="0.34681458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80433"
                           xFract="0.39211291"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="7.73301"
                           zFract="0.348571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.39334814"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="7.87841"
                           zFract="0.34800708"/>
                     <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="3.63424"
                           xFract="0.06763141"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="5.69147"
                           zFract="0.24933238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91262"
                           xFract="0.06641701"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="5.83989"
                           zFract="0.2488885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21953"
                           xFract="0.31783047"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="5.83874"
                           zFract="0.24882503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5107"
                           xFract="0.31875589"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.03681"
                           zFract="0.2507124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78394"
                           xFract="0.14159132"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="7.84356"
                           zFract="0.34636701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09641"
                           xFract="0.14348674"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.0356"
                           zFract="0.34787586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38735"
                           xFract="0.3924141"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.05846"
                           zFract="0.34896219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67188"
                           xFract="0.39258772"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.21366"
                           zFract="0.3488441"/>
                     <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="6.21885"
                           xFract="0.5673732"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.70835"
                           zFract="0.25018619"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52422"
                           xFract="0.56895214"
                           y3="2.85197"
                           yFract="0.31793687"
                           z3="5.8268"
                           zFract="0.2482569"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81616"
                           xFract="0.81821606"
                           y3="0.61216"
                           yFract="0.06824344"
                           z3="5.82697"
                           zFract="0.24827774"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10645"
                           xFract="0.81799689"
                           y3="2.86215"
                           yFract="0.31907173"
                           z3="6.03985"
                           zFract="0.25083407"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35557"
                           xFract="0.63895001"
                           y3="1.29788"
                           yFract="0.14468732"
                           z3="7.83322"
                           zFract="0.34594093"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73078"
                           xFract="0.64779477"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="8.01506"
                           zFract="0.34681441"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97686"
                           xFract="0.8921131"
                           y3="1.30189"
                           yFract="0.14513436"
                           z3="8.04956"
                           zFract="0.34857081"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2641"
                           xFract="0.89334834"
                           y3="3.52038"
                           yFract="0.39245104"
                           z3="8.19496"
                           zFract="0.34800689"/>
                     <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="8.80677"
                           xFract="0.56763161"
                           y3="5.10832"
                           yFract="0.56947417"
                           z3="6.00803"
                           zFract="0.24933266"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08515"
                           xFract="0.5664172"
                           y3="7.3555"
                           yFract="0.81998921"
                           z3="6.15644"
                           zFract="0.24888831"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39206"
                           xFract="0.81783066"
                           y3="5.10304"
                           yFract="0.56888556"
                           z3="6.15529"
                           zFract="0.24882484"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68323"
                           xFract="0.81875609"
                           y3="7.33395"
                           yFract="0.81758682"
                           z3="6.35336"
                           zFract="0.2507122"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95647"
                           xFract="0.64159151"
                           y3="5.77777"
                           yFract="0.64410428"
                           z3="8.16011"
                           zFract="0.34636682"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26894"
                           xFract="0.64348693"
                           y3="8.02829"
                           yFract="0.89499166"
                           z3="8.35215"
                           zFract="0.34787566"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55987"
                           xFract="0.89241333"
                           y3="5.7928"
                           yFract="0.64577982"
                           z3="8.37501"
                           zFract="0.34896202"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84441"
                           xFract="0.89258792"
                           y3="8.02569"
                           yFract="0.89470181"
                           z3="8.53022"
                           zFract="0.34884438"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.26322"
                           xFract="0.28013928"
                           y3="0.63565"
                           yFract="0.0708621"
                           z3="9.47061"
                           zFract="0.43605772"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.27205"
                           xFract="0.12972079"
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                  <formula concise="Cl6Cu64">
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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="0.49343384"
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                           yFract="0.31793687"
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                           y3="2.86215"
                           yFract="0.31907173"
                           z3="5.7233"
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                           yFract="0.39379883"
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                           z3="7.73301"
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                           y3="5.99601"
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                           z3="1.74864"
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                  <formula concise="Cl6Cu64">
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-97.15966948</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-97.11734953</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-97.14556283</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3864</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9910582E-06</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        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="1.04632"
                        xFract="0.06737301"
                        y3="0.60811"
                        yFract="0.06779194"
                        z3="5.3918"
                        zFract="0.25018638"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35169"
                        xFract="0.06895194"
                        y3="2.85197"
                        yFract="0.31793687"
                        z3="5.51024"
                        zFract="0.24825662"/>
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                        id="a11"
                        x3="3.64363"
                        xFract="0.31821586"
                        y3="0.61216"
                        yFract="0.06824344"
                        z3="5.51041"
                        zFract="0.24827746"/>
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                        id="a12"
                        x3="4.93392"
                        xFract="0.31799669"
                        y3="2.86215"
                        yFract="0.31907173"
                        z3="5.7233"
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                        id="a13"
                        x3="2.18304"
                        xFract="0.13894982"
                        y3="1.29788"
                        yFract="0.14468732"
                        z3="7.51666"
                        zFract="0.34594065"/>
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                        x3="3.55826"
                        xFract="0.14779555"
                        y3="3.53247"
                        yFract="0.39379883"
                        z3="7.69851"
                        zFract="0.34681458"/>
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                        xFract="0.39211291"
                        y3="1.30189"
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                        z3="7.73301"
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                        x3="6.09157"
                        xFract="0.39334814"
                        y3="3.52038"
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                        z3="7.87841"
                        zFract="0.34800708"/>
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                        x3="5.1870"
                        xFract="0.16843382"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
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                        x3="9.06156"
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                        z3="1.90692"
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                        id="a21"
                        x3="6.34936"
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                        y3="6.66878"
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                        z3="3.80624"
                        zFract="0.1500039"/>
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                        id="a22"
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                        y3="8.91134"
                        yFract="0.99343384"
                        z3="3.96452"
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                        id="a23"
                        x3="8.93563"
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                        y3="6.66878"
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                        z3="3.96452"
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                        id="a24"
                        x3="10.22391"
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                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
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                        id="a25"
                        x3="3.63424"
                        xFract="0.06763141"
                        y3="5.10832"
                        yFract="0.56947417"
                        z3="5.69147"
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                        id="a26"
                        x3="4.91262"
                        xFract="0.06641701"
                        y3="7.3555"
                        yFract="0.81998921"
                        z3="5.83989"
                        zFract="0.2488885"/>
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                        id="a27"
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                        y3="5.10304"
                        yFract="0.56888556"
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                        y3="7.33395"
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                        z3="6.03681"
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                        xFract="0.14159132"
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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
   </module>
</module>
