<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-18T21:58:52.000</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">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06107237"
                        xFract="0.13897776"
                        y3="0.5956874"
                        yFract="0.13281415"
                        z3="5.41454886"
                        zFract="0.25123716"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36896048"
                        xFract="0.14140133"
                        y3="2.85054237"
                        yFract="0.63555543"
                        z3="5.49090759"
                        zFract="0.24729766"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64917876"
                        xFract="0.63680205"
                        y3="0.6184845"
                        yFract="0.13789698"
                        z3="5.54064212"
                        zFract="0.24967632"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92440732"
                        xFract="0.63550811"
                        y3="2.84996043"
                        yFract="0.63542568"
                        z3="5.64699867"
                        zFract="0.24728449"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22868112"
                        xFract="0.29232686"
                        y3="1.2474266"
                        yFract="0.27812558"
                        z3="7.615805"
                        zFract="0.35056786"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51370473"
                        xFract="0.288828"
                        y3="3.51580605"
                        yFract="0.78388227"
                        z3="7.7326568"
                        zFract="0.34858098"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80327359"
                        xFract="0.7901223"
                        y3="1.24695943"
                        yFract="0.27802142"
                        z3="7.77240587"
                        zFract="0.35052329"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10582667"
                        xFract="0.78866379"
                        y3="3.52748167"
                        yFract="0.78648546"
                        z3="7.77971211"
                        zFract="0.34330052"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.39467346"
                        xFract="0.42886612"
                        y3="2.04770724"
                        yFract="0.45655573"
                        z3="9.64455543"
                        zFract="0.44152157"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="6.05629603"
                        xFract="0.94543861"
                        y3="2.0296679"
                        yFract="0.45253369"
                        z3="9.49930848"
                        zFract="0.42702322"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.75629603"
                        xFract="0.4386677"
                        y3="4.32966794"
                        yFract="0.96534049"
                        z3="8.79930851"
                        zFract="0.39392842"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="HCl2Cu16">
                  <atomArray count="1 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06107237"
                        xFract="0.13897776"
                        y3="0.59568738"
                        yFract="0.13281415"
                        z3="5.41454879"
                        zFract="0.25123716"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36896044"
                        xFract="0.14140133"
                        y3="2.85054235"
                        yFract="0.63555542"
                        z3="5.49090753"
                        zFract="0.24729766"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64917875"
                        xFract="0.63680205"
                        y3="0.61848449"
                        yFract="0.13789698"
                        z3="5.54064203"
                        zFract="0.24967632"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92440731"
                        xFract="0.63550811"
                        y3="2.84996043"
                        yFract="0.63542568"
                        z3="5.64699878"
                        zFract="0.24728449"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22868109"
                        xFract="0.29232685"
                        y3="1.24742659"
                        yFract="0.27812558"
                        z3="7.61580502"
                        zFract="0.35056786"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51370474"
                        xFract="0.288828"
                        y3="3.51580603"
                        yFract="0.78388227"
                        z3="7.73265691"
                        zFract="0.34858099"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80327362"
                        xFract="0.7901223"
                        y3="1.24695943"
                        yFract="0.27802142"
                        z3="7.7724059"
                        zFract="0.35052329"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10582665"
                        xFract="0.78866379"
                        y3="3.52748167"
                        yFract="0.78648546"
                        z3="7.77971204"
                        zFract="0.34330052"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.39467346"
                        xFract="0.42886612"
                        y3="2.04770725"
                        yFract="0.45655573"
                        z3="9.64455543"
                        zFract="0.44152157"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="6.05629602"
                        xFract="0.94543861"
                        y3="2.02966792"
                        yFract="0.45253369"
                        z3="9.49930852"
                        zFract="0.42702322"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.75629602"
                        xFract="0.4386677"
                        y3="4.32966792"
                        yFract="0.96534049"
                        z3="8.79930853"
                        zFract="0.39392842"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="HCl2Cu16">
                  <atomArray count="1 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</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">0.1000</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">191.0000</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="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 2 1</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">7 7 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">
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               </module>
            </module>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.06107"
                           xFract="0.13897701"
                           y3="0.59569"
                           yFract="0.13281473"
                           z3="5.41455"
                           zFract="0.25123722"/>
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                           id="a10"
                           x3="2.36896"
                           xFract="0.1414015"
                           y3="2.85054"
                           yFract="0.6355549"
                           z3="5.49091"
                           zFract="0.24729778"/>
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                           id="a11"
                           x3="3.64918"
                           xFract="0.63680279"
                           y3="0.61848"
                           yFract="0.13789598"
                           z3="5.54064"
                           zFract="0.24967622"/>
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                           id="a12"
                           x3="4.92441"
                           xFract="0.63550868"
                           y3="2.84996"
                           yFract="0.63542559"
                           z3="5.6470"
                           zFract="0.24728455"/>
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                           id="a13"
                           x3="2.22868"
                           xFract="0.29232627"
                           y3="1.24743"
                           yFract="0.27812634"
                           z3="7.61581"
                           zFract="0.35056809"/>
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                           id="a14"
                           x3="3.5137"
                           xFract="0.28882665"
                           y3="3.51581"
                           yFract="0.78388315"
                           z3="7.73266"
                           zFract="0.34858114"/>
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                           id="a15"
                           x3="4.80327"
                           xFract="0.79012154"
                           y3="1.24696"
                           yFract="0.27802155"
                           z3="7.77241"
                           zFract="0.35052349"/>
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                           id="a16"
                           x3="6.10583"
                           xFract="0.78866462"
                           y3="3.52748"
                           yFract="0.78648509"
                           z3="7.77971"
                           zFract="0.34330041"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39467"
                           xFract="0.42886514"
                           y3="2.04771"
                           yFract="0.45655635"
                           z3="9.64456"
                           zFract="0.44152179"/>
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                           id="a18"
                           x3="6.0563"
                           xFract="0.94543914"
                           y3="2.02967"
                           yFract="0.45253416"
                           z3="9.49931"
                           zFract="0.42702328"/>
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                           id="a19"
                           x3="4.7563"
                           xFract="0.43866824"
                           y3="4.32967"
                           yFract="0.96534095"
                           z3="8.79931"
                           zFract="0.39392848"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06006"
                           xFract="0.13867624"
                           y3="0.59664"
                           yFract="0.13302654"
                           z3="5.41303"
                           zFract="0.25116688"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36824"
                           xFract="0.14127785"
                           y3="2.8504"
                           yFract="0.63552369"
                           z3="5.49325"
                           zFract="0.24741042"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65004"
                           xFract="0.63693351"
                           y3="0.6188"
                           yFract="0.13796732"
                           z3="5.54067"
                           zFract="0.24967462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92496"
                           xFract="0.63576383"
                           y3="2.84862"
                           yFract="0.63512682"
                           z3="5.64653"
                           zFract="0.24726304"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23454"
                           xFract="0.2939112"
                           y3="1.24336"
                           yFract="0.27721889"
                           z3="7.60686"
                           zFract="0.35013599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51507"
                           xFract="0.28894935"
                           y3="3.51709"
                           yFract="0.78416854"
                           z3="7.73231"
                           zFract="0.34855854"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79978"
                           xFract="0.78973336"
                           y3="1.24438"
                           yFract="0.27744631"
                           z3="7.76564"
                           zFract="0.35021867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10466"
                           xFract="0.78791865"
                           y3="3.53216"
                           yFract="0.78752854"
                           z3="7.77957"
                           zFract="0.34328937"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40141"
                           xFract="0.42996272"
                           y3="2.04956"
                           yFract="0.45696882"
                           z3="9.65441"
                           zFract="0.44196368"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.04602"
                           xFract="0.94308077"
                           y3="2.03301"
                           yFract="0.45327884"
                           z3="9.51504"
                           zFract="0.42778902"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7574"
                           xFract="0.43935069"
                           y3="4.32544"
                           yFract="0.96439783"
                           z3="8.79119"
                           zFract="0.39354951"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05703"
                           xFract="0.13777504"
                           y3="0.59948"
                           yFract="0.13365975"
                           z3="5.40848"
                           zFract="0.25095635"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36607"
                           xFract="0.14090609"
                           y3="2.84997"
                           yFract="0.63542781"
                           z3="5.50028"
                           zFract="0.24774886"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65262"
                           xFract="0.63732568"
                           y3="0.61976"
                           yFract="0.13818136"
                           z3="5.54075"
                           zFract="0.24966935"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9266"
                           xFract="0.63652625"
                           y3="2.84461"
                           yFract="0.63423275"
                           z3="5.64513"
                           zFract="0.24719899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25211"
                           xFract="0.29866184"
                           y3="1.23117"
                           yFract="0.27450102"
                           z3="7.58002"
                           zFract="0.34884016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51916"
                           xFract="0.28931247"
                           y3="3.52094"
                           yFract="0.78502693"
                           z3="7.73127"
                           zFract="0.34849128"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78931"
                           xFract="0.78856994"
                           y3="1.23663"
                           yFract="0.27571838"
                           z3="7.74536"
                           zFract="0.34930563"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10116"
                           xFract="0.78568158"
                           y3="3.54621"
                           yFract="0.79066112"
                           z3="7.77916"
                           zFract="0.34325668"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4216"
                           xFract="0.43324963"
                           y3="2.05511"
                           yFract="0.45820625"
                           z3="9.68397"
                           zFract="0.44328989"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01518"
                           xFract="0.93600677"
                           y3="2.04302"
                           yFract="0.45551067"
                           z3="9.56222"
                           zFract="0.43008581"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76072"
                           xFract="0.44140193"
                           y3="4.31275"
                           yFract="0.96156848"
                           z3="8.76684"
                           zFract="0.39241303"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05096"
                           xFract="0.13596848"
                           y3="0.60518"
                           yFract="0.13493062"
                           z3="5.39938"
                           zFract="0.25053528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36174"
                           xFract="0.14016448"
                           y3="2.84911"
                           yFract="0.63523607"
                           z3="5.51434"
                           zFract="0.24842572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65779"
                           xFract="0.63811306"
                           y3="0.62167"
                           yFract="0.13860722"
                           z3="5.54092"
                           zFract="0.24965925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92989"
                           xFract="0.63805302"
                           y3="2.83659"
                           yFract="0.63244462"
                           z3="5.64232"
                           zFract="0.2470704"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28726"
                           xFract="0.30816727"
                           y3="1.20677"
                           yFract="0.26906081"
                           z3="7.52635"
                           zFract="0.34624896"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52733"
                           xFract="0.29003568"
                           y3="3.52865"
                           yFract="0.78674595"
                           z3="7.7292"
                           zFract="0.34835723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76837"
                           xFract="0.78624087"
                           y3="1.22115"
                           yFract="0.27226696"
                           z3="7.70479"
                           zFract="0.34747905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09417"
                           xFract="0.78121158"
                           y3="3.57429"
                           yFract="0.79692182"
                           z3="7.77832"
                           zFract="0.34319034"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.46199"
                           xFract="0.4398254"
                           y3="2.06621"
                           yFract="0.4606811"
                           z3="9.74309"
                           zFract="0.44594229"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95351"
                           xFract="0.92185848"
                           y3="2.06306"
                           yFract="0.45997877"
                           z3="9.65659"
                           zFract="0.4346798"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76735"
                           xFract="0.44550246"
                           y3="4.28737"
                           yFract="0.95590976"
                           z3="8.71815"
                           zFract="0.39014058"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05249"
                           xFract="0.13642309"
                           y3="0.60375"
                           yFract="0.13461178"
                           z3="5.40167"
                           zFract="0.25064123"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36283"
                           xFract="0.14035078"
                           y3="2.84933"
                           yFract="0.63528512"
                           z3="5.5108"
                           zFract="0.24825529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65649"
                           xFract="0.63791505"
                           y3="0.62119"
                           yFract="0.1385002"
                           z3="5.54087"
                           zFract="0.24966145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92907"
                           xFract="0.63767014"
                           y3="2.83861"
                           yFract="0.632895"
                           z3="5.64303"
                           zFract="0.24710287"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27842"
                           xFract="0.30577632"
                           y3="1.21291"
                           yFract="0.27042978"
                           z3="7.53985"
                           zFract="0.34690074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52528"
                           xFract="0.28985482"
                           y3="3.52671"
                           yFract="0.78631341"
                           z3="7.72972"
                           zFract="0.3483909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77363"
                           xFract="0.78682575"
                           y3="1.22504"
                           yFract="0.27313428"
                           z3="7.71499"
                           zFract="0.3479383"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09593"
                           xFract="0.78233594"
                           y3="3.56723"
                           yFract="0.79534773"
                           z3="7.77853"
                           zFract="0.34320696"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.45183"
                           xFract="0.43817105"
                           y3="2.06342"
                           yFract="0.46005904"
                           z3="9.72822"
                           zFract="0.44527515"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96902"
                           xFract="0.92541677"
                           y3="2.05802"
                           yFract="0.45885506"
                           z3="9.63286"
                           zFract="0.4335246"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76568"
                           xFract="0.44447102"
                           y3="4.29375"
                           yFract="0.95733225"
                           z3="8.73039"
                           zFract="0.39071185"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05072"
                           xFract="0.13594096"
                           y3="0.60501"
                           yFract="0.13489271"
                           z3="5.39497"
                           zFract="0.25032833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3613"
                           xFract="0.14003277"
                           y3="2.84953"
                           yFract="0.63532971"
                           z3="5.51648"
                           zFract="0.24852718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65906"
                           xFract="0.63842745"
                           y3="0.62105"
                           yFract="0.13846898"
                           z3="5.53203"
                           zFract="0.24923747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93031"
                           xFract="0.63811312"
                           y3="2.83678"
                           yFract="0.63248698"
                           z3="5.6417"
                           zFract="0.24703964"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27562"
                           xFract="0.30441092"
                           y3="1.22033"
                           yFract="0.27208414"
                           z3="7.53326"
                           zFract="0.34658571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52384"
                           xFract="0.28968749"
                           y3="3.52571"
                           yFract="0.78609045"
                           z3="7.72903"
                           zFract="0.34836419"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77715"
                           xFract="0.78735634"
                           y3="1.22639"
                           yFract="0.27343527"
                           z3="7.70611"
                           zFract="0.3475072"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09756"
                           xFract="0.78329189"
                           y3="3.56146"
                           yFract="0.79406125"
                           z3="7.78473"
                           zFract="0.34350422"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43819"
                           xFract="0.435112"
                           y3="2.06722"
                           yFract="0.46090629"
                           z3="9.74532"
                           zFract="0.44611442"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97864"
                           xFract="0.92698117"
                           y3="2.06068"
                           yFract="0.45944813"
                           z3="9.66205"
                           zFract="0.4348687"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76779"
                           xFract="0.44573523"
                           y3="4.28604"
                           yFract="0.95561323"
                           z3="8.70981"
                           zFract="0.3897483"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04543"
                           xFract="0.13449732"
                           y3="0.6088"
                           yFract="0.13573773"
                           z3="5.37487"
                           zFract="0.24938955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35672"
                           xFract="0.13908069"
                           y3="2.85013"
                           yFract="0.63546349"
                           z3="5.5335"
                           zFract="0.24934188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66675"
                           xFract="0.63995858"
                           y3="0.62065"
                           yFract="0.1383798"
                           z3="5.50551"
                           zFract="0.24796554"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93405"
                           xFract="0.63944368"
                           y3="2.83131"
                           yFract="0.63126739"
                           z3="5.63774"
                           zFract="0.24685127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26722"
                           xFract="0.30031249"
                           y3="1.24261"
                           yFract="0.27705167"
                           z3="7.51352"
                           zFract="0.345642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51953"
                           xFract="0.28918854"
                           y3="3.5227"
                           yFract="0.78541934"
                           z3="7.72697"
                           zFract="0.34828453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78769"
                           xFract="0.78894422"
                           y3="1.23044"
                           yFract="0.27433826"
                           z3="7.67944"
                           zFract="0.34621254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10244"
                           xFract="0.78615894"
                           y3="3.54414"
                           yFract="0.79019959"
                           z3="7.80334"
                           zFract="0.34439652"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39726"
                           xFract="0.42593071"
                           y3="2.07864"
                           yFract="0.46345248"
                           z3="9.79662"
                           zFract="0.44863223"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00751"
                           xFract="0.93167963"
                           y3="2.06863"
                           yFract="0.46122066"
                           z3="9.74961"
                           zFract="0.43890054"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77411"
                           xFract="0.44952705"
                           y3="4.2629"
                           yFract="0.95045395"
                           z3="8.64808"
                           zFract="0.38685817"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03484"
                           xFract="0.13160922"
                           y3="0.61637"
                           yFract="0.13742553"
                           z3="5.33467"
                           zFract="0.24751206"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34756"
                           xFract="0.13717652"
                           y3="2.85133"
                           yFract="0.63573104"
                           z3="5.56756"
                           zFract="0.25097223"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68215"
                           xFract="0.6430258"
                           y3="0.61984"
                           yFract="0.1381992"
                           z3="5.45245"
                           zFract="0.2454207"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94153"
                           xFract="0.64210702"
                           y3="2.82035"
                           yFract="0.62882375"
                           z3="5.6298"
                           zFract="0.24647362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25042"
                           xFract="0.29211674"
                           y3="1.28716"
                           yFract="0.28698452"
                           z3="7.47404"
                           zFract="0.34375461"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51092"
                           xFract="0.28819257"
                           y3="3.51668"
                           yFract="0.78407713"
                           z3="7.72284"
                           zFract="0.3481247"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80878"
                           xFract="0.79212304"
                           y3="1.23853"
                           yFract="0.276142"
                           z3="7.62611"
                           zFract="0.34362369"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1122"
                           xFract="0.79189413"
                           y3="3.50949"
                           yFract="0.78247405"
                           z3="7.84054"
                           zFract="0.34618019"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3154"
                           xFract="0.40756813"
                           y3="2.10148"
                           yFract="0.46854488"
                           z3="9.89922"
                           zFract="0.45366784"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.06526"
                           xFract="0.94107628"
                           y3="2.08455"
                           yFract="0.46477017"
                           z3="9.92473"
                           zFract="0.44696415"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78676"
                           xFract="0.45711152"
                           y3="4.21663"
                           yFract="0.94013761"
                           z3="8.52461"
                           zFract="0.38107738"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0421"
                           xFract="0.13358921"
                           y3="0.61118"
                           yFract="0.13626837"
                           z3="5.36222"
                           zFract="0.24879875"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35384"
                           xFract="0.13848281"
                           y3="2.8505"
                           yFract="0.63554598"
                           z3="5.54422"
                           zFract="0.24985502"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6716"
                           xFract="0.64092399"
                           y3="0.6204"
                           yFract="0.13832406"
                           z3="5.48881"
                           zFract="0.24716456"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93641"
                           xFract="0.6402831"
                           y3="2.82786"
                           yFract="0.63049818"
                           z3="5.63524"
                           zFract="0.24673235"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26194"
                           xFract="0.29773462"
                           y3="1.25663"
                           yFract="0.28017756"
                           z3="7.5011"
                           zFract="0.34504823"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51682"
                           xFract="0.28887563"
                           y3="3.5208"
                           yFract="0.78499572"
                           z3="7.72567"
                           zFract="0.34823423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79433"
                           xFract="0.78994472"
                           y3="1.23299"
                           yFract="0.2749068"
                           z3="7.66266"
                           zFract="0.34539795"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10551"
                           xFract="0.78796415"
                           y3="3.53323"
                           yFract="0.78776711"
                           z3="7.81504"
                           zFract="0.34495753"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3715"
                           xFract="0.42015202"
                           y3="2.08583"
                           yFract="0.46505556"
                           z3="9.82891"
                           zFract="0.45021701"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.02569"
                           xFract="0.93463794"
                           y3="2.07364"
                           yFract="0.46233769"
                           z3="9.80472"
                           zFract="0.44143812"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77809"
                           xFract="0.45191357"
                           y3="4.24834"
                           yFract="0.94720766"
                           z3="8.60923"
                           zFract="0.38503924"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04684"
                           xFract="0.1347999"
                           y3="0.60853"
                           yFract="0.13567753"
                           z3="5.35264"
                           zFract="0.2483378"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35418"
                           xFract="0.1383564"
                           y3="2.85223"
                           yFract="0.6359317"
                           z3="5.54301"
                           zFract="0.2497941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66753"
                           xFract="0.64071466"
                           y3="0.6152"
                           yFract="0.13716467"
                           z3="5.48283"
                           zFract="0.24690304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93691"
                           xFract="0.63983223"
                           y3="2.83279"
                           yFract="0.63159737"
                           z3="5.63618"
                           zFract="0.24676699"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25149"
                           xFract="0.2947181"
                           y3="1.2656"
                           yFract="0.28217751"
                           z3="7.50286"
                           zFract="0.34514638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51209"
                           xFract="0.28866088"
                           y3="3.5145"
                           yFract="0.78359107"
                           z3="7.72236"
                           zFract="0.34810233"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80371"
                           xFract="0.79087298"
                           y3="1.24096"
                           yFract="0.27668379"
                           z3="7.66222"
                           zFract="0.34533683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11034"
                           xFract="0.79035728"
                           y3="3.52009"
                           yFract="0.78483742"
                           z3="7.8241"
                           zFract="0.34539271"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38424"
                           xFract="0.42208748"
                           y3="2.09058"
                           yFract="0.46611462"
                           z3="9.84375"
                           zFract="0.45087202"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0085"
                           xFract="0.93117467"
                           y3="2.0749"
                           yFract="0.46261861"
                           z3="9.84218"
                           zFract="0.44325185"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78021"
                           xFract="0.45245892"
                           y3="4.24712"
                           yFract="0.94693564"
                           z3="8.58483"
                           zFract="0.38388471"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05448"
                           xFract="0.13675228"
                           y3="0.60425"
                           yFract="0.13472326"
                           z3="5.33722"
                           zFract="0.24759586"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35473"
                           xFract="0.13815398"
                           y3="2.85501"
                           yFract="0.63655153"
                           z3="5.54105"
                           zFract="0.24969545"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.64037877"
                           y3="0.60684"
                           yFract="0.13530073"
                           z3="5.4732"
                           zFract="0.24648182"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93773"
                           xFract="0.63911003"
                           y3="2.84072"
                           yFract="0.63336544"
                           z3="5.6377"
                           zFract="0.24682305"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23466"
                           xFract="0.28986175"
                           y3="1.28003"
                           yFract="0.28539482"
                           z3="7.50569"
                           zFract="0.34530428"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50448"
                           xFract="0.28831582"
                           y3="3.50436"
                           yFract="0.78133027"
                           z3="7.71702"
                           zFract="0.34788945"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81881"
                           xFract="0.79236621"
                           y3="1.2538"
                           yFract="0.27954659"
                           z3="7.66151"
                           zFract="0.34523834"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11811"
                           xFract="0.79421064"
                           y3="3.49892"
                           yFract="0.78011737"
                           z3="7.83868"
                           zFract="0.34609309"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40475"
                           xFract="0.42520193"
                           y3="2.09824"
                           yFract="0.46782249"
                           z3="9.86766"
                           zFract="0.45192739"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98083"
                           xFract="0.9255998"
                           y3="2.07693"
                           yFract="0.46307122"
                           z3="9.90251"
                           zFract="0.44617283"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78362"
                           xFract="0.45333697"
                           y3="4.24515"
                           yFract="0.94649641"
                           z3="8.54555"
                           zFract="0.38202612"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05662"
                           xFract="0.13725486"
                           y3="0.60345"
                           yFract="0.1345449"
                           z3="5.33784"
                           zFract="0.24762025"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35586"
                           xFract="0.13839132"
                           y3="2.85484"
                           yFract="0.63651363"
                           z3="5.5327"
                           zFract="0.24929878"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65846"
                           xFract="0.64005846"
                           y3="0.60532"
                           yFract="0.13496183"
                           z3="5.4854"
                           zFract="0.24706688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93761"
                           xFract="0.63899687"
                           y3="2.84153"
                           yFract="0.63354604"
                           z3="5.64038"
                           zFract="0.24694841"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23296"
                           xFract="0.28995401"
                           y3="1.27624"
                           yFract="0.2845498"
                           z3="7.5140"
                           zFract="0.34570733"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50155"
                           xFract="0.28815918"
                           y3="3.50067"
                           yFract="0.78050754"
                           z3="7.71472"
                           zFract="0.34779562"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81882"
                           xFract="0.79245699"
                           y3="1.2530"
                           yFract="0.27936822"
                           z3="7.66346"
                           zFract="0.34533159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12286"
                           xFract="0.79512895"
                           y3="3.49892"
                           yFract="0.78011737"
                           z3="7.84417"
                           zFract="0.34633823"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40095"
                           xFract="0.42413853"
                           y3="2.1012"
                           yFract="0.46848245"
                           z3="9.86724"
                           zFract="0.45191361"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9812"
                           xFract="0.92561247"
                           y3="2.07746"
                           yFract="0.46318939"
                           z3="9.93063"
                           zFract="0.44749673"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78312"
                           xFract="0.45237513"
                           y3="4.25294"
                           yFract="0.94823327"
                           z3="8.53436"
                           zFract="0.38148695"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05953"
                           xFract="0.1379385"
                           y3="0.60236"
                           yFract="0.13430187"
                           z3="5.33868"
                           zFract="0.24765328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3574"
                           xFract="0.1387157"
                           y3="2.8546"
                           yFract="0.63646012"
                           z3="5.52139"
                           zFract="0.24876147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65502"
                           xFract="0.63962331"
                           y3="0.60325"
                           yFract="0.1345003"
                           z3="5.50195"
                           zFract="0.24786059"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93745"
                           xFract="0.63884377"
                           y3="2.84263"
                           yFract="0.63379129"
                           z3="5.64402"
                           zFract="0.24711865"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23064"
                           xFract="0.29007635"
                           y3="1.2711"
                           yFract="0.28340379"
                           z3="7.52527"
                           zFract="0.34625398"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49758"
                           xFract="0.28794809"
                           y3="3.49566"
                           yFract="0.77939052"
                           z3="7.7116"
                           zFract="0.34766833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81883"
                           xFract="0.79257887"
                           y3="1.25192"
                           yFract="0.27912743"
                           z3="7.66609"
                           zFract="0.34545737"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12929"
                           xFract="0.79637206"
                           y3="3.49892"
                           yFract="0.78011737"
                           z3="7.85162"
                           zFract="0.34667095"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3958"
                           xFract="0.42269642"
                           y3="2.10522"
                           yFract="0.46937875"
                           z3="9.86667"
                           zFract="0.45189488"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98169"
                           xFract="0.92562612"
                           y3="2.07819"
                           yFract="0.46335215"
                           z3="9.96876"
                           zFract="0.44929191"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.78243"
                           xFract="0.45106891"
                           y3="4.2635"
                           yFract="0.95058772"
                           z3="8.51921"
                           zFract="0.38075699"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05758"
                           xFract="0.13733827"
                           y3="0.60437"
                           yFract="0.13475002"
                           z3="5.3459"
                           zFract="0.24799597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35591"
                           xFract="0.13882858"
                           y3="2.85099"
                           yFract="0.63565523"
                           z3="5.52111"
                           zFract="0.2487586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6570"
                           xFract="0.63985284"
                           y3="0.60463"
                           yFract="0.13480799"
                           z3="5.51069"
                           zFract="0.24826466"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93906"
                           xFract="0.63959373"
                           y3="2.83868"
                           yFract="0.6329106"
                           z3="5.64668"
                           zFract="0.24724602"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23035"
                           xFract="0.28904627"
                           y3="1.27987"
                           yFract="0.28535914"
                           z3="7.53046"
                           zFract="0.34648488"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49793"
                           xFract="0.28831451"
                           y3="3.49297"
                           yFract="0.77879076"
                           z3="7.71213"
                           zFract="0.34769681"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81797"
                           xFract="0.79260364"
                           y3="1.2502"
                           yFract="0.27874394"
                           z3="7.67418"
                           zFract="0.34584416"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13116"
                           xFract="0.79694238"
                           y3="3.49704"
                           yFract="0.7796982"
                           z3="7.85682"
                           zFract="0.34691387"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39328"
                           xFract="0.4218094"
                           y3="2.10882"
                           yFract="0.4701814"
                           z3="9.85827"
                           zFract="0.45150008"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98183"
                           xFract="0.9252678"
                           y3="2.08166"
                           yFract="0.46412582"
                           z3="9.98105"
                           zFract="0.44986518"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77982"
                           xFract="0.45092861"
                           y3="4.26022"
                           yFract="0.94985641"
                           z3="8.52236"
                           zFract="0.38091852"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05477"
                           xFract="0.13647516"
                           y3="0.60725"
                           yFract="0.13539214"
                           z3="5.35632"
                           zFract="0.24849057"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35376"
                           xFract="0.13899044"
                           y3="2.84579"
                           yFract="0.63449584"
                           z3="5.52072"
                           zFract="0.2487551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65984"
                           xFract="0.64018199"
                           y3="0.60661"
                           yFract="0.13524945"
                           z3="5.5233"
                           zFract="0.24884771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94137"
                           xFract="0.64067226"
                           y3="2.83299"
                           yFract="0.63164196"
                           z3="5.65051"
                           zFract="0.24742944"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22994"
                           xFract="0.28756318"
                           y3="1.29251"
                           yFract="0.28817735"
                           z3="7.53795"
                           zFract="0.3468181"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49843"
                           xFract="0.28883987"
                           y3="3.48911"
                           yFract="0.77793013"
                           z3="7.7129"
                           zFract="0.34773812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81674"
                           xFract="0.79264128"
                           y3="1.24772"
                           yFract="0.278191"
                           z3="7.68584"
                           zFract="0.34640162"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13386"
                           xFract="0.79776312"
                           y3="3.49435"
                           yFract="0.77909844"
                           z3="7.86432"
                           zFract="0.34726419"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38964"
                           xFract="0.42052816"
                           y3="2.11402"
                           yFract="0.47134079"
                           z3="9.84617"
                           zFract="0.45093139"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98203"
                           xFract="0.92475227"
                           y3="2.08665"
                           yFract="0.46523839"
                           z3="9.99877"
                           zFract="0.45069176"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77606"
                           xFract="0.45072813"
                           y3="4.25548"
                           yFract="0.94879959"
                           z3="8.5269"
                           zFract="0.38115134"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05555"
                           xFract="0.13671481"
                           y3="0.60645"
                           yFract="0.13521377"
                           z3="5.35344"
                           zFract="0.24835386"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35435"
                           xFract="0.13894458"
                           y3="2.84723"
                           yFract="0.63481691"
                           z3="5.52083"
                           zFract="0.24875618"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65905"
                           xFract="0.64009034"
                           y3="0.60606"
                           yFract="0.13512682"
                           z3="5.51981"
                           zFract="0.24868636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94073"
                           xFract="0.64037305"
                           y3="2.83457"
                           yFract="0.63199424"
                           z3="5.64945"
                           zFract="0.24737867"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23006"
                           xFract="0.28797509"
                           y3="1.28901"
                           yFract="0.28739699"
                           z3="7.53588"
                           zFract="0.346726"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49829"
                           xFract="0.28869397"
                           y3="3.49018"
                           yFract="0.7781687"
                           z3="7.71269"
                           zFract="0.34772683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81708"
                           xFract="0.79263149"
                           y3="1.2484"
                           yFract="0.27834261"
                           z3="7.68261"
                           zFract="0.34624721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13311"
                           xFract="0.79753594"
                           y3="3.49509"
                           yFract="0.77926343"
                           z3="7.86224"
                           zFract="0.34716705"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39065"
                           xFract="0.42088335"
                           y3="2.11258"
                           yFract="0.47101973"
                           z3="9.84951"
                           zFract="0.45108836"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98198"
                           xFract="0.92489587"
                           y3="2.08527"
                           yFract="0.4649307"
                           z3="9.99387"
                           zFract="0.45046317"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7771"
                           xFract="0.4507837"
                           y3="4.25679"
                           yFract="0.94909166"
                           z3="8.52564"
                           zFract="0.38108675"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05453"
                           xFract="0.13672974"
                           y3="0.60454"
                           yFract="0.13478792"
                           z3="5.36166"
                           zFract="0.24874757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35358"
                           xFract="0.13887679"
                           y3="2.8465"
                           yFract="0.63465415"
                           z3="5.52398"
                           zFract="0.24890814"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66033"
                           xFract="0.64047108"
                           y3="0.60486"
                           yFract="0.13485927"
                           z3="5.52327"
                           zFract="0.24884781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94158"
                           xFract="0.64068065"
                           y3="2.83328"
                           yFract="0.63170662"
                           z3="5.65249"
                           zFract="0.24752171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22923"
                           xFract="0.28812338"
                           y3="1.28623"
                           yFract="0.28677717"
                           z3="7.5449"
                           zFract="0.34715833"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50402"
                           xFract="0.2893475"
                           y3="3.49427"
                           yFract="0.7790806"
                           z3="7.71365"
                           zFract="0.34774873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81751"
                           xFract="0.79302448"
                           y3="1.24561"
                           yFract="0.27772055"
                           z3="7.6963"
                           zFract="0.3468961"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12775"
                           xFract="0.79626647"
                           y3="3.49719"
                           yFract="0.77973165"
                           z3="7.86843"
                           zFract="0.34747086"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39343"
                           xFract="0.42102321"
                           y3="2.11616"
                           yFract="0.47181792"
                           z3="9.84227"
                           zFract="0.450733"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97567"
                           xFract="0.92302069"
                           y3="2.09117"
                           yFract="0.46624617"
                           z3="10.0022"
                           zFract="0.45086428"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77465"
                           xFract="0.45041666"
                           y3="4.25583"
                           yFract="0.94887762"
                           z3="8.53025"
                           zFract="0.38131278"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05422"
                           xFract="0.13673422"
                           y3="0.60396"
                           yFract="0.1346586"
                           z3="5.36415"
                           zFract="0.24886683"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35334"
                           xFract="0.13885483"
                           y3="2.84628"
                           yFract="0.63460509"
                           z3="5.52494"
                           zFract="0.24895447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66072"
                           xFract="0.64058757"
                           y3="0.60449"
                           yFract="0.13477677"
                           z3="5.52432"
                           zFract="0.24889681"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94184"
                           xFract="0.64077423"
                           y3="2.83289"
                           yFract="0.63161967"
                           z3="5.65341"
                           zFract="0.24756499"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22898"
                           xFract="0.28816834"
                           y3="1.28539"
                           yFract="0.28658988"
                           z3="7.54763"
                           zFract="0.34728917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50576"
                           xFract="0.28954618"
                           y3="3.49551"
                           yFract="0.77935707"
                           z3="7.71394"
                           zFract="0.34775531"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81763"
                           xFract="0.79314097"
                           y3="1.24477"
                           yFract="0.27753327"
                           z3="7.70045"
                           zFract="0.34709283"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12613"
                           xFract="0.7958833"
                           y3="3.49782"
                           yFract="0.77987211"
                           z3="7.8703"
                           zFract="0.34756265"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39427"
                           xFract="0.42106566"
                           y3="2.11724"
                           yFract="0.47205872"
                           z3="9.84008"
                           zFract="0.45062551"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97376"
                           xFract="0.92245263"
                           y3="2.09296"
                           yFract="0.46664526"
                           z3="10.00473"
                           zFract="0.45098609"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.7739"
                           xFract="0.45030387"
                           y3="4.25554"
                           yFract="0.94881296"
                           z3="8.53164"
                           zFract="0.38138096"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05513"
                           xFract="0.13715338"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.36647"
                           zFract="0.24897725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35326"
                           xFract="0.1387916"
                           y3="2.84671"
                           yFract="0.63470097"
                           z3="5.53104"
                           zFract="0.24924159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66041"
                           xFract="0.64068868"
                           y3="0.60304"
                           yFract="0.13445348"
                           z3="5.52376"
                           zFract="0.24887372"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94155"
                           xFract="0.64071261"
                           y3="2.83294"
                           yFract="0.63163081"
                           z3="5.65529"
                           zFract="0.24765438"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22946"
                           xFract="0.28847771"
                           y3="1.28344"
                           yFract="0.28615511"
                           z3="7.55172"
                           zFract="0.34748388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50404"
                           xFract="0.28897265"
                           y3="3.49768"
                           yFract="0.7798409"
                           z3="7.71208"
                           zFract="0.34766895"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81799"
                           xFract="0.79331941"
                           y3="1.24379"
                           yFract="0.27731477"
                           z3="7.70803"
                           zFract="0.34745082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12684"
                           xFract="0.79596504"
                           y3="3.49832"
                           yFract="0.77998359"
                           z3="7.87114"
                           zFract="0.34759938"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39054"
                           xFract="0.42027457"
                           y3="2.11787"
                           yFract="0.47219918"
                           z3="9.84098"
                           zFract="0.45067766"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97379"
                           xFract="0.92189757"
                           y3="2.09801"
                           yFract="0.46777121"
                           z3="10.00894"
                           zFract="0.45117607"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77279"
                           xFract="0.44980829"
                           y3="4.25807"
                           yFract="0.94937705"
                           z3="8.54043"
                           zFract="0.38179439"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0558"
                           xFract="0.13746616"
                           y3="0.60012"
                           yFract="0.13380244"
                           z3="5.36822"
                           zFract="0.24906058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35321"
                           xFract="0.13874751"
                           y3="2.84702"
                           yFract="0.63477008"
                           z3="5.53562"
                           zFract="0.24945716"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66017"
                           xFract="0.64076445"
                           y3="0.60194"
                           yFract="0.13420823"
                           z3="5.52335"
                           zFract="0.24885692"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94134"
                           xFract="0.64066868"
                           y3="2.83297"
                           yFract="0.6316375"
                           z3="5.65671"
                           zFract="0.24772189"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22982"
                           xFract="0.28871057"
                           y3="1.28197"
                           yFract="0.28582736"
                           z3="7.55479"
                           zFract="0.34763005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50275"
                           xFract="0.28854333"
                           y3="3.4993"
                           yFract="0.78020209"
                           z3="7.71069"
                           zFract="0.34760443"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81825"
                           xFract="0.79345186"
                           y3="1.24305"
                           yFract="0.27714978"
                           z3="7.71372"
                           zFract="0.34771959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12737"
                           xFract="0.7960253"
                           y3="3.4987"
                           yFract="0.78006831"
                           z3="7.87177"
                           zFract="0.34762692"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38773"
                           xFract="0.419678"
                           y3="2.11835"
                           yFract="0.4723062"
                           z3="9.84165"
                           zFract="0.45071655"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97381"
                           xFract="0.92148051"
                           y3="2.1018"
                           yFract="0.46861622"
                           z3="10.0121"
                           zFract="0.45131868"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77195"
                           xFract="0.44943488"
                           y3="4.25997"
                           yFract="0.94980067"
                           z3="8.54702"
                           zFract="0.38210435"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05638"
                           xFract="0.1374639"
                           y3="0.60115"
                           yFract="0.13403209"
                           z3="5.36835"
                           zFract="0.24906332"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3529"
                           xFract="0.1389197"
                           y3="2.84493"
                           yFract="0.6343041"
                           z3="5.53807"
                           zFract="0.24957706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66021"
                           xFract="0.6407222"
                           y3="0.60239"
                           yFract="0.13430856"
                           z3="5.5242"
                           zFract="0.24889613"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94125"
                           xFract="0.64096115"
                           y3="2.83018"
                           yFract="0.63101545"
                           z3="5.65822"
                           zFract="0.24779801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23176"
                           xFract="0.28920558"
                           y3="1.28089"
                           yFract="0.28558656"
                           z3="7.55774"
                           zFract="0.34776535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50357"
                           xFract="0.2884964"
                           y3="3.50115"
                           yFract="0.78061457"
                           z3="7.71288"
                           zFract="0.34770223"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81808"
                           xFract="0.79317133"
                           y3="1.24528"
                           yFract="0.27764697"
                           z3="7.71909"
                           zFract="0.34796955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12445"
                           xFract="0.7953275"
                           y3="3.4999"
                           yFract="0.78033587"
                           z3="7.87421"
                           zFract="0.34774838"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38596"
                           xFract="0.41925474"
                           y3="2.11908"
                           yFract="0.47246896"
                           z3="9.84743"
                           zFract="0.45099297"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97041"
                           xFract="0.92005908"
                           y3="2.10868"
                           yFract="0.47015019"
                           z3="10.01632"
                           zFract="0.45151597"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.77051"
                           xFract="0.44911206"
                           y3="4.26037"
                           yFract="0.94988986"
                           z3="8.55759"
                           zFract="0.38260621"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05727"
                           xFract="0.13745715"
                           y3="0.60276"
                           yFract="0.13439105"
                           z3="5.36854"
                           zFract="0.24906702"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35241"
                           xFract="0.13918592"
                           y3="2.84168"
                           yFract="0.63357948"
                           z3="5.5419"
                           zFract="0.24976449"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66027"
                           xFract="0.64065606"
                           y3="0.60309"
                           yFract="0.13446463"
                           z3="5.52554"
                           zFract="0.24895797"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9411"
                           xFract="0.64141527"
                           y3="2.82583"
                           yFract="0.63004557"
                           z3="5.66057"
                           zFract="0.24791651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23477"
                           xFract="0.28997519"
                           y3="1.2792"
                           yFract="0.28520976"
                           z3="7.56233"
                           zFract="0.3479759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50484"
                           xFract="0.28842317"
                           y3="3.50402"
                           yFract="0.78125446"
                           z3="7.71628"
                           zFract="0.34785408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8178"
                           xFract="0.79273181"
                           y3="1.24875"
                           yFract="0.27842064"
                           z3="7.72746"
                           zFract="0.3483592"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1199"
                           xFract="0.79424128"
                           y3="3.50176"
                           yFract="0.78075057"
                           z3="7.87802"
                           zFract="0.34793805"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38321"
                           xFract="0.41859758"
                           y3="2.12021"
                           yFract="0.47272091"
                           z3="9.85643"
                           zFract="0.45142336"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96511"
                           xFract="0.91784607"
                           y3="2.11938"
                           yFract="0.47253585"
                           z3="10.02289"
                           zFract="0.45182316"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76826"
                           xFract="0.44860821"
                           y3="4.26099"
                           yFract="0.95002809"
                           z3="8.57406"
                           zFract="0.38338822"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05684"
                           xFract="0.13746065"
                           y3="0.60198"
                           yFract="0.13421714"
                           z3="5.36845"
                           zFract="0.24906532"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35265"
                           xFract="0.13905795"
                           y3="2.84325"
                           yFract="0.63392953"
                           z3="5.54005"
                           zFract="0.24967395"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66024"
                           xFract="0.64068802"
                           y3="0.60275"
                           yFract="0.13438882"
                           z3="5.5249"
                           zFract="0.24892845"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94117"
                           xFract="0.64119557"
                           y3="2.82793"
                           yFract="0.63051379"
                           z3="5.65943"
                           zFract="0.24785905"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23332"
                           xFract="0.2896038"
                           y3="1.28002"
                           yFract="0.28539259"
                           z3="7.56012"
                           zFract="0.34787452"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50423"
                           xFract="0.28845851"
                           y3="3.50264"
                           yFract="0.78094678"
                           z3="7.71464"
                           zFract="0.34778082"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81793"
                           xFract="0.79294353"
                           y3="1.24707"
                           yFract="0.27804607"
                           z3="7.72343"
                           zFract="0.34817162"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1221"
                           xFract="0.79476656"
                           y3="3.50086"
                           yFract="0.78054991"
                           z3="7.87619"
                           zFract="0.34784692"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38454"
                           xFract="0.41891579"
                           y3="2.11966"
                           yFract="0.47259828"
                           z3="9.8521"
                           zFract="0.45121628"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96767"
                           xFract="0.91891408"
                           y3="2.11422"
                           yFract="0.47138538"
                           z3="10.01972"
                           zFract="0.45167493"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76935"
                           xFract="0.44885226"
                           y3="4.26069"
                           yFract="0.94996121"
                           z3="8.56612"
                           zFract="0.38301121"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05556"
                           xFract="0.13722318"
                           y3="0.60189"
                           yFract="0.13419708"
                           z3="5.36895"
                           zFract="0.24909274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35249"
                           xFract="0.13895038"
                           y3="2.84394"
                           yFract="0.63408337"
                           z3="5.53789"
                           zFract="0.24957141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66167"
                           xFract="0.64112885"
                           y3="0.60127"
                           yFract="0.13405884"
                           z3="5.52783"
                           zFract="0.24906494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94097"
                           xFract="0.64115691"
                           y3="2.82793"
                           yFract="0.63051379"
                           z3="5.65946"
                           zFract="0.24786104"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23344"
                           xFract="0.28944596"
                           y3="1.28165"
                           yFract="0.28575601"
                           z3="7.56188"
                           zFract="0.34795443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50459"
                           xFract="0.28846925"
                           y3="3.50317"
                           yFract="0.78106494"
                           z3="7.72014"
                           zFract="0.34803822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81859"
                           xFract="0.79287677"
                           y3="1.24882"
                           yFract="0.27843625"
                           z3="7.72179"
                           zFract="0.34808947"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12176"
                           xFract="0.79464419"
                           y3="3.50137"
                           yFract="0.78066362"
                           z3="7.87973"
                           zFract="0.34801396"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38145"
                           xFract="0.41814515"
                           y3="2.12122"
                           yFract="0.4729461"
                           z3="9.85695"
                           zFract="0.45145127"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96731"
                           xFract="0.9183758"
                           y3="2.11844"
                           yFract="0.47232627"
                           z3="10.02062"
                           zFract="0.45171136"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76744"
                           xFract="0.44848411"
                           y3="4.26068"
                           yFract="0.94995898"
                           z3="8.56811"
                           zFract="0.38311057"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05499"
                           xFract="0.13711743"
                           y3="0.60185"
                           yFract="0.13418816"
                           z3="5.36918"
                           zFract="0.2491053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35242"
                           xFract="0.13890131"
                           y3="2.84426"
                           yFract="0.63415472"
                           z3="5.53691"
                           zFract="0.24952487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66231"
                           xFract="0.64132588"
                           y3="0.60061"
                           yFract="0.13391169"
                           z3="5.52915"
                           zFract="0.24912643"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94088"
                           xFract="0.64113951"
                           y3="2.82793"
                           yFract="0.63051379"
                           z3="5.65947"
                           zFract="0.24786177"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2335"
                           xFract="0.28937538"
                           y3="1.28239"
                           yFract="0.285921"
                           z3="7.56267"
                           zFract="0.34799027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50476"
                           xFract="0.28847546"
                           y3="3.50341"
                           yFract="0.78111845"
                           z3="7.72261"
                           zFract="0.34815379"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81888"
                           xFract="0.7928462"
                           y3="1.2496"
                           yFract="0.27861016"
                           z3="7.72106"
                           zFract="0.34805291"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12161"
                           xFract="0.79458964"
                           y3="3.5016"
                           yFract="0.7807149"
                           z3="7.88132"
                           zFract="0.34808897"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38006"
                           xFract="0.41779868"
                           y3="2.12192"
                           yFract="0.47310217"
                           z3="9.85913"
                           zFract="0.4515569"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96715"
                           xFract="0.91813496"
                           y3="2.12033"
                           yFract="0.47274766"
                           z3="10.02103"
                           zFract="0.45172799"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76659"
                           xFract="0.44831978"
                           y3="4.26068"
                           yFract="0.94995898"
                           z3="8.5690"
                           zFract="0.38315498"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05617"
                           xFract="0.13746328"
                           y3="0.60079"
                           yFract="0.13395182"
                           z3="5.3706"
                           zFract="0.24917061"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35297"
                           xFract="0.13897099"
                           y3="2.84459"
                           yFract="0.63422829"
                           z3="5.53812"
                           zFract="0.24957979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66131"
                           xFract="0.64124584"
                           y3="0.59959"
                           yFract="0.13368427"
                           z3="5.53128"
                           zFract="0.24923145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93989"
                           xFract="0.64069711"
                           y3="2.83019"
                           yFract="0.63101768"
                           z3="5.66045"
                           zFract="0.24790706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23331"
                           xFract="0.28913984"
                           y3="1.28418"
                           yFract="0.2863201"
                           z3="7.56347"
                           zFract="0.34802555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50164"
                           xFract="0.28791781"
                           y3="3.5030"
                           yFract="0.78102704"
                           z3="7.72638"
                           zFract="0.34834123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81966"
                           xFract="0.79286484"
                           y3="1.25079"
                           yFract="0.27887548"
                           z3="7.71837"
                           zFract="0.34792184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12292"
                           xFract="0.7947796"
                           y3="3.50217"
                           yFract="0.78084198"
                           z3="7.88463"
                           zFract="0.34824031"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38068"
                           xFract="0.41760646"
                           y3="2.12473"
                           yFract="0.47372869"
                           z3="9.86443"
                           zFract="0.45180031"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96395"
                           xFract="0.91707317"
                           y3="2.12432"
                           yFract="0.47363727"
                           z3="10.0214"
                           zFract="0.45174801"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76525"
                           xFract="0.4477453"
                           y3="4.26352"
                           yFract="0.95059218"
                           z3="8.56952"
                           zFract="0.38317862"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05614"
                           xFract="0.13745415"
                           y3="0.60082"
                           yFract="0.13395851"
                           z3="5.37056"
                           zFract="0.24916876"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35296"
                           xFract="0.13897017"
                           y3="2.84458"
                           yFract="0.63422606"
                           z3="5.53809"
                           zFract="0.24957842"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66134"
                           xFract="0.64124831"
                           y3="0.59962"
                           yFract="0.13369096"
                           z3="5.53123"
                           zFract="0.24922896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93992"
                           xFract="0.64070846"
                           y3="2.83014"
                           yFract="0.63100653"
                           z3="5.66042"
                           zFract="0.24790564"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23332"
                           xFract="0.28914733"
                           y3="1.28413"
                           yFract="0.28630895"
                           z3="7.56345"
                           zFract="0.34802466"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50172"
                           xFract="0.28793216"
                           y3="3.50301"
                           yFract="0.78102927"
                           z3="7.72628"
                           zFract="0.34833627"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81964"
                           xFract="0.7928643"
                           y3="1.25076"
                           yFract="0.27886879"
                           z3="7.71843"
                           zFract="0.34792478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12288"
                           xFract="0.79477409"
                           y3="3.50215"
                           yFract="0.78083752"
                           z3="7.88454"
                           zFract="0.34823621"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38067"
                           xFract="0.4176123"
                           y3="2.12466"
                           yFract="0.47371308"
                           z3="9.86429"
                           zFract="0.45179385"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96403"
                           xFract="0.91709974"
                           y3="2.12422"
                           yFract="0.47361498"
                           z3="10.02139"
                           zFract="0.45174747"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76529"
                           xFract="0.44776192"
                           y3="4.26344"
                           yFract="0.95057434"
                           z3="8.56951"
                           zFract="0.38317817"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05732"
                           xFract="0.13767562"
                           y3="0.60088"
                           yFract="0.13397189"
                           z3="5.37108"
                           zFract="0.24918978"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35279"
                           xFract="0.13896285"
                           y3="2.84435"
                           yFract="0.63417478"
                           z3="5.5407"
                           zFract="0.24970235"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6601"
                           xFract="0.64095638"
                           y3="0.60009"
                           yFract="0.13379575"
                           z3="5.53083"
                           zFract="0.24921289"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93959"
                           xFract="0.64049806"
                           y3="2.83146"
                           yFract="0.63130083"
                           z3="5.66187"
                           zFract="0.24797275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23313"
                           xFract="0.28909949"
                           y3="1.28423"
                           yFract="0.28633125"
                           z3="7.56434"
                           zFract="0.348067"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50081"
                           xFract="0.28773624"
                           y3="3.50319"
                           yFract="0.7810694"
                           z3="7.72837"
                           zFract="0.34843714"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81977"
                           xFract="0.79278059"
                           y3="1.25174"
                           yFract="0.27908729"
                           z3="7.71702"
                           zFract="0.34785628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12163"
                           xFract="0.79441248"
                           y3="3.50323"
                           yFract="0.78107832"
                           z3="7.88694"
                           zFract="0.34835117"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37887"
                           xFract="0.41693667"
                           y3="2.12761"
                           yFract="0.47437081"
                           z3="9.86584"
                           zFract="0.4518672"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96486"
                           xFract="0.91703141"
                           y3="2.12628"
                           yFract="0.47407427"
                           z3="10.02166"
                           zFract="0.45175437"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76482"
                           xFract="0.44731899"
                           y3="4.26661"
                           yFract="0.95128113"
                           z3="8.56849"
                           zFract="0.38312614"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05726"
                           xFract="0.13766402"
                           y3="0.60088"
                           yFract="0.13397189"
                           z3="5.37105"
                           zFract="0.24918854"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35279"
                           xFract="0.13896173"
                           y3="2.84436"
                           yFract="0.63417701"
                           z3="5.54058"
                           zFract="0.24969668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66016"
                           xFract="0.6409702"
                           y3="0.60007"
                           yFract="0.13379129"
                           z3="5.53084"
                           zFract="0.24921322"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9396"
                           xFract="0.64050777"
                           y3="2.83139"
                           yFract="0.63128523"
                           z3="5.6618"
                           zFract="0.24796954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23314"
                           xFract="0.28910253"
                           y3="1.28422"
                           yFract="0.28632902"
                           z3="7.5643"
                           zFract="0.34806511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50085"
                           xFract="0.28774508"
                           y3="3.50318"
                           yFract="0.78106717"
                           z3="7.72827"
                           zFract="0.34843232"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81976"
                           xFract="0.79278421"
                           y3="1.25169"
                           yFract="0.27907615"
                           z3="7.71709"
                           zFract="0.3478597"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12169"
                           xFract="0.79442963"
                           y3="3.50318"
                           yFract="0.78106717"
                           z3="7.88682"
                           zFract="0.34834543"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37895"
                           xFract="0.41696769"
                           y3="2.12747"
                           yFract="0.47433959"
                           z3="9.86577"
                           zFract="0.4518639"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96482"
                           xFract="0.91703479"
                           y3="2.12618"
                           yFract="0.47405198"
                           z3="10.02164"
                           zFract="0.45175371"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76484"
                           xFract="0.44733951"
                           y3="4.26646"
                           yFract="0.95124768"
                           z3="8.56854"
                           zFract="0.38312869"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0565"
                           xFract="0.13741491"
                           y3="0.6018"
                           yFract="0.13417701"
                           z3="5.37058"
                           zFract="0.24916703"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35213"
                           xFract="0.13876528"
                           y3="2.84498"
                           yFract="0.63431525"
                           z3="5.54265"
                           zFract="0.24979515"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66046"
                           xFract="0.64093824"
                           y3="0.60088"
                           yFract="0.13397189"
                           z3="5.52978"
                           zFract="0.24916102"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93983"
                           xFract="0.64055001"
                           y3="2.83141"
                           yFract="0.63128969"
                           z3="5.6626"
                           zFract="0.24800657"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23301"
                           xFract="0.28887194"
                           y3="1.28607"
                           yFract="0.28674149"
                           z3="7.56449"
                           zFract="0.34807135"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5007"
                           xFract="0.28765167"
                           y3="3.50376"
                           yFract="0.78119649"
                           z3="7.72956"
                           zFract="0.34849261"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81937"
                           xFract="0.79263663"
                           y3="1.25234"
                           yFract="0.27922107"
                           z3="7.71598"
                           zFract="0.3478074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12049"
                           xFract="0.7940788"
                           y3="3.50425"
                           yFract="0.78130574"
                           z3="7.88824"
                           zFract="0.34841405"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37907"
                           xFract="0.4166788"
                           y3="2.13028"
                           yFract="0.47496611"
                           z3="9.86586"
                           zFract="0.45186311"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96396"
                           xFract="0.9167408"
                           y3="2.12733"
                           yFract="0.47430838"
                           z3="10.02211"
                           zFract="0.45177643"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76432"
                           xFract="0.44705906"
                           y3="4.26808"
                           yFract="0.95160888"
                           z3="8.56867"
                           zFract="0.38313361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05596"
                           xFract="0.13723721"
                           y3="0.60246"
                           yFract="0.13432417"
                           z3="5.37024"
                           zFract="0.24915146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35165"
                           xFract="0.13862361"
                           y3="2.84542"
                           yFract="0.63441335"
                           z3="5.54413"
                           zFract="0.24986558"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66067"
                           xFract="0.64091331"
                           y3="0.60147"
                           yFract="0.13410344"
                           z3="5.52902"
                           zFract="0.2491236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93998"
                           xFract="0.6405779"
                           y3="2.83142"
                           yFract="0.63129192"
                           z3="5.66317"
                           zFract="0.24803299"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23292"
                           xFract="0.28870682"
                           y3="1.2874"
                           yFract="0.28703803"
                           z3="7.56462"
                           zFract="0.34807552"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50058"
                           xFract="0.28758293"
                           y3="3.50417"
                           yFract="0.7812879"
                           z3="7.73048"
                           zFract="0.34853565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81909"
                           xFract="0.79253029"
                           y3="1.25281"
                           yFract="0.27932586"
                           z3="7.7152"
                           zFract="0.34777065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11964"
                           xFract="0.79382895"
                           y3="3.50502"
                           yFract="0.78147742"
                           z3="7.88926"
                           zFract="0.34846331"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37915"
                           xFract="0.41647214"
                           y3="2.13228"
                           yFract="0.47541203"
                           z3="9.86592"
                           zFract="0.45186237"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96334"
                           xFract="0.91652987"
                           y3="2.12815"
                           yFract="0.47449121"
                           z3="10.02245"
                           zFract="0.45179288"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76395"
                           xFract="0.4468587"
                           y3="4.26924"
                           yFract="0.95186751"
                           z3="8.56877"
                           zFract="0.38313746"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           xFract="0.13717715"
                           y3="0.60267"
                           yFract="0.13437099"
                           z3="5.37003"
                           zFract="0.24914175"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35136"
                           xFract="0.13846981"
                           y3="2.8463"
                           yFract="0.63460955"
                           z3="5.54468"
                           zFract="0.24989088"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66056"
                           xFract="0.64083207"
                           y3="0.60201"
                           yFract="0.13422383"
                           z3="5.52868"
                           zFract="0.24910698"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93992"
                           xFract="0.64050522"
                           y3="2.83197"
                           yFract="0.63141454"
                           z3="5.66329"
                           zFract="0.2480379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23258"
                           xFract="0.2885056"
                           y3="1.28862"
                           yFract="0.28731004"
                           z3="7.56451"
                           zFract="0.34806927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50037"
                           xFract="0.28741461"
                           y3="3.50532"
                           yFract="0.78154431"
                           z3="7.73085"
                           zFract="0.34855178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8187"
                           xFract="0.79241936"
                           y3="1.25313"
                           yFract="0.27939721"
                           z3="7.71453"
                           zFract="0.34773965"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1191"
                           xFract="0.7936146"
                           y3="3.50601"
                           yFract="0.78169815"
                           z3="7.88986"
                           zFract="0.34849151"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37863"
                           xFract="0.41609396"
                           y3="2.13478"
                           yFract="0.47596943"
                           z3="9.86621"
                           zFract="0.45187336"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96294"
                           xFract="0.91635813"
                           y3="2.1290"
                           yFract="0.47468072"
                           z3="10.02296"
                           zFract="0.45181666"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76348"
                           xFract="0.44660901"
                           y3="4.27067"
                           yFract="0.95218634"
                           z3="8.56937"
                           zFract="0.38316472"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05527"
                           xFract="0.13701607"
                           y3="0.60325"
                           yFract="0.1345003"
                           z3="5.36944"
                           zFract="0.24911441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35058"
                           xFract="0.13805691"
                           y3="2.84866"
                           yFract="0.63513574"
                           z3="5.54616"
                           zFract="0.24995897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66025"
                           xFract="0.6406111"
                           y3="0.60346"
                           yFract="0.13454712"
                           z3="5.52778"
                           zFract="0.24906302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93976"
                           xFract="0.64031102"
                           y3="2.83344"
                           yFract="0.63174229"
                           z3="5.66361"
                           zFract="0.248051"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23167"
                           xFract="0.28796427"
                           y3="1.29191"
                           yFract="0.28804358"
                           z3="7.56422"
                           zFract="0.34805273"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4998"
                           xFract="0.28696345"
                           y3="3.50839"
                           yFract="0.78222879"
                           z3="7.73186"
                           zFract="0.34859592"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81766"
                           xFract="0.79212056"
                           y3="1.25401"
                           yFract="0.27959341"
                           z3="7.71273"
                           zFract="0.34765631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11766"
                           xFract="0.79304411"
                           y3="3.50864"
                           yFract="0.78228453"
                           z3="7.89148"
                           zFract="0.34856765"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37724"
                           xFract="0.41508"
                           y3="2.14149"
                           yFract="0.47746549"
                           z3="9.86699"
                           zFract="0.45190295"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96189"
                           xFract="0.91590302"
                           y3="2.13127"
                           yFract="0.47518684"
                           z3="10.02433"
                           zFract="0.45188049"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76221"
                           xFract="0.4459359"
                           y3="4.27452"
                           yFract="0.95304473"
                           z3="8.5710"
                           zFract="0.38323881"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05614"
                           xFract="0.13716428"
                           y3="0.60343"
                           yFract="0.13454044"
                           z3="5.36975"
                           zFract="0.24912621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35063"
                           xFract="0.13795774"
                           y3="2.84964"
                           yFract="0.63535424"
                           z3="5.54452"
                           zFract="0.24987986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65896"
                           xFract="0.6402984"
                           y3="0.60403"
                           yFract="0.13467421"
                           z3="5.52857"
                           zFract="0.24910304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93922"
                           xFract="0.6400678"
                           y3="2.83469"
                           yFract="0.63202099"
                           z3="5.66303"
                           zFract="0.24802312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23115"
                           xFract="0.28780266"
                           y3="1.29246"
                           yFract="0.2881662"
                           z3="7.56407"
                           zFract="0.34804624"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49967"
                           xFract="0.28679616"
                           y3="3.50967"
                           yFract="0.78251418"
                           z3="7.73192"
                           zFract="0.34859699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81707"
                           xFract="0.7918499"
                           y3="1.25542"
                           yFract="0.27990778"
                           z3="7.7126"
                           zFract="0.34764953"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11715"
                           xFract="0.79283112"
                           y3="3.50967"
                           yFract="0.78251418"
                           z3="7.89143"
                           zFract="0.34856505"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37637"
                           xFract="0.4146075"
                           y3="2.14423"
                           yFract="0.47807639"
                           z3="9.86766"
                           zFract="0.45193247"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9615"
                           xFract="0.91562216"
                           y3="2.13312"
                           yFract="0.47559932"
                           z3="10.02487"
                           zFract="0.45190399"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76204"
                           xFract="0.4456809"
                           y3="4.27652"
                           yFract="0.95349065"
                           z3="8.57192"
                           zFract="0.38327933"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05705"
                           xFract="0.137318"
                           y3="0.60363"
                           yFract="0.13458503"
                           z3="5.37008"
                           zFract="0.24913881"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35067"
                           xFract="0.13785107"
                           y3="2.85067"
                           yFract="0.63558389"
                           z3="5.5428"
                           zFract="0.24979693"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65761"
                           xFract="0.63997077"
                           y3="0.60463"
                           yFract="0.13480799"
                           z3="5.52939"
                           zFract="0.2491446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93867"
                           xFract="0.63981598"
                           y3="2.8360"
                           yFract="0.63231307"
                           z3="5.66243"
                           zFract="0.24799423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23061"
                           xFract="0.28763384"
                           y3="1.29304"
                           yFract="0.28829552"
                           z3="7.56391"
                           zFract="0.34803929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49954"
                           xFract="0.28662221"
                           y3="3.51101"
                           yFract="0.78281295"
                           z3="7.73199"
                           zFract="0.34859842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81645"
                           xFract="0.79156677"
                           y3="1.25689"
                           yFract="0.28023553"
                           z3="7.71247"
                           zFract="0.34764273"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11662"
                           xFract="0.79260982"
                           y3="3.51074"
                           yFract="0.78275275"
                           z3="7.89138"
                           zFract="0.34856243"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37546"
                           xFract="0.41411282"
                           y3="2.1471"
                           yFract="0.47871629"
                           z3="9.86837"
                           zFract="0.45196378"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96109"
                           xFract="0.91532744"
                           y3="2.13506"
                           yFract="0.47603186"
                           z3="10.02542"
                           zFract="0.45192786"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76186"
                           xFract="0.4454151"
                           y3="4.2786"
                           yFract="0.95395441"
                           z3="8.57288"
                           zFract="0.38332164"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05672"
                           xFract="0.13712648"
                           y3="0.60478"
                           yFract="0.13484143"
                           z3="5.37035"
                           zFract="0.24915058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35034"
                           xFract="0.13767288"
                           y3="2.8517"
                           yFract="0.63581353"
                           z3="5.54149"
                           zFract="0.2497344"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65723"
                           xFract="0.63981178"
                           y3="0.6054"
                           yFract="0.13497967"
                           z3="5.53016"
                           zFract="0.24918071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93847"
                           xFract="0.63975843"
                           y3="2.83617"
                           yFract="0.63235097"
                           z3="5.66204"
                           zFract="0.24797614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22992"
                           xFract="0.28729942"
                           y3="1.29485"
                           yFract="0.28869908"
                           z3="7.56373"
                           zFract="0.34802977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49894"
                           xFract="0.28641847"
                           y3="3.5118"
                           yFract="0.78298908"
                           z3="7.73197"
                           zFract="0.34859789"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81599"
                           xFract="0.79123461"
                           y3="1.25908"
                           yFract="0.28072382"
                           z3="7.71278"
                           zFract="0.34765502"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11661"
                           xFract="0.79253459"
                           y3="3.5114"
                           yFract="0.7828999"
                           z3="7.8907"
                           zFract="0.3485293"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37534"
                           xFract="0.41378864"
                           y3="2.14981"
                           yFract="0.47932051"
                           z3="9.86901"
                           zFract="0.45198978"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95985"
                           xFract="0.91477895"
                           y3="2.13784"
                           yFract="0.47665168"
                           z3="10.02564"
                           zFract="0.45193717"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76195"
                           xFract="0.44527034"
                           y3="4.28006"
                           yFract="0.95427993"
                           z3="8.57387"
                           zFract="0.38336562"/>
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                  <bondArray>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05647"
                           xFract="0.13698263"
                           y3="0.60564"
                           yFract="0.13503318"
                           z3="5.37055"
                           zFract="0.24915929"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3501"
                           xFract="0.13754096"
                           y3="2.85247"
                           yFract="0.63598521"
                           z3="5.54052"
                           zFract="0.24968807"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65694"
                           xFract="0.6396913"
                           y3="0.60598"
                           yFract="0.13510898"
                           z3="5.53073"
                           zFract="0.24920746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93832"
                           xFract="0.63971499"
                           y3="2.8363"
                           yFract="0.63237996"
                           z3="5.66175"
                           zFract="0.24796268"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22941"
                           xFract="0.28705089"
                           y3="1.2962"
                           yFract="0.28900007"
                           z3="7.56359"
                           zFract="0.34802238"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49849"
                           xFract="0.28626594"
                           y3="3.51239"
                           yFract="0.78312063"
                           z3="7.73196"
                           zFract="0.34859773"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81565"
                           xFract="0.79098674"
                           y3="1.26072"
                           yFract="0.28108947"
                           z3="7.71301"
                           zFract="0.3476641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11661"
                           xFract="0.79248017"
                           y3="3.51189"
                           yFract="0.78300915"
                           z3="7.89018"
                           zFract="0.34850396"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37525"
                           xFract="0.41354578"
                           y3="2.15184"
                           yFract="0.47977312"
                           z3="9.86949"
                           zFract="0.45200928"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95892"
                           xFract="0.91436815"
                           y3="2.13992"
                           yFract="0.47711544"
                           z3="10.0258"
                           zFract="0.45194393"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76201"
                           xFract="0.445162"
                           y3="4.28114"
                           yFract="0.95452073"
                           z3="8.5746"
                           zFract="0.38339807"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05541"
                           xFract="0.13663332"
                           y3="0.60694"
                           yFract="0.13532302"
                           z3="5.37074"
                           zFract="0.24916914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34979"
                           xFract="0.13737552"
                           y3="2.85342"
                           yFract="0.63619702"
                           z3="5.5403"
                           zFract="0.249677"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65724"
                           xFract="0.63966711"
                           y3="0.60672"
                           yFract="0.13527397"
                           z3="5.53099"
                           zFract="0.24921761"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93815"
                           xFract="0.63968768"
                           y3="2.83625"
                           yFract="0.63236881"
                           z3="5.66169"
                           zFract="0.24796042"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22879"
                           xFract="0.28678665"
                           y3="1.2975"
                           yFract="0.28928992"
                           z3="7.56373"
                           zFract="0.3480286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49822"
                           xFract="0.28605937"
                           y3="3.51378"
                           yFract="0.78343054"
                           z3="7.73208"
                           zFract="0.34860185"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81547"
                           xFract="0.79077424"
                           y3="1.26232"
                           yFract="0.2814462"
                           z3="7.71373"
                           zFract="0.3476959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11629"
                           xFract="0.7922717"
                           y3="3.51321"
                           yFract="0.78330346"
                           z3="7.88963"
                           zFract="0.34847675"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3740"
                           xFract="0.41301647"
                           y3="2.15443"
                           yFract="0.48035058"
                           z3="9.86982"
                           zFract="0.45202412"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95863"
                           xFract="0.91398223"
                           y3="2.14289"
                           yFract="0.47777763"
                           z3="10.02569"
                           zFract="0.45193462"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76218"
                           xFract="0.4450627"
                           y3="4.28233"
                           yFract="0.95478605"
                           z3="8.57449"
                           zFract="0.3833904"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05387"
                           xFract="0.13612346"
                           y3="0.60885"
                           yFract="0.13574888"
                           z3="5.37102"
                           zFract="0.24918359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34934"
                           xFract="0.13713415"
                           y3="2.85481"
                           yFract="0.63650694"
                           z3="5.53999"
                           zFract="0.24966136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65767"
                           xFract="0.63962919"
                           y3="0.60781"
                           yFract="0.135517"
                           z3="5.53138"
                           zFract="0.24923294"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93789"
                           xFract="0.63964408"
                           y3="2.83619"
                           yFract="0.63235543"
                           z3="5.6616"
                           zFract="0.24795703"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22789"
                           xFract="0.28640163"
                           y3="1.2994"
                           yFract="0.28971354"
                           z3="7.56392"
                           zFract="0.34803699"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49784"
                           xFract="0.28576156"
                           y3="3.5158"
                           yFract="0.78388092"
                           z3="7.73225"
                           zFract="0.34860759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81521"
                           xFract="0.7904652"
                           y3="1.26465"
                           yFract="0.2819657"
                           z3="7.7148"
                           zFract="0.34774321"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11583"
                           xFract="0.79196953"
                           y3="3.51513"
                           yFract="0.78373154"
                           z3="7.88881"
                           zFract="0.3484362"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37219"
                           xFract="0.41224562"
                           y3="2.15822"
                           yFract="0.4811956"
                           z3="9.8703"
                           zFract="0.45204564"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9582"
                           xFract="0.91341709"
                           y3="2.14723"
                           yFract="0.47874527"
                           z3="10.02552"
                           zFract="0.45192059"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76243"
                           xFract="0.44491889"
                           y3="4.28406"
                           yFract="0.95517177"
                           z3="8.57433"
                           zFract="0.38337925"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05351"
                           xFract="0.13598501"
                           y3="0.60947"
                           yFract="0.13588711"
                           z3="5.37108"
                           zFract="0.24918642"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3494"
                           xFract="0.13708244"
                           y3="2.85538"
                           yFract="0.63663403"
                           z3="5.54103"
                           zFract="0.24970927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65718"
                           xFract="0.63944339"
                           y3="0.60863"
                           yFract="0.13569983"
                           z3="5.53099"
                           zFract="0.2492146"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9372"
                           xFract="0.63935297"
                           y3="2.83761"
                           yFract="0.63267204"
                           z3="5.66194"
                           zFract="0.24797268"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22783"
                           xFract="0.28626786"
                           y3="1.3005"
                           yFract="0.2899588"
                           z3="7.56411"
                           zFract="0.34804428"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49776"
                           xFract="0.28550064"
                           y3="3.51801"
                           yFract="0.78437366"
                           z3="7.73222"
                           zFract="0.34860271"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81492"
                           xFract="0.79031029"
                           y3="1.26554"
                           yFract="0.28216413"
                           z3="7.71596"
                           zFract="0.34779725"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11537"
                           xFract="0.79161405"
                           y3="3.51753"
                           yFract="0.78426664"
                           z3="7.88849"
                           zFract="0.34841844"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37135"
                           xFract="0.41178891"
                           y3="2.16087"
                           yFract="0.48178644"
                           z3="9.87035"
                           zFract="0.452046"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95715"
                           xFract="0.91285869"
                           y3="2.15043"
                           yFract="0.47945874"
                           z3="10.02556"
                           zFract="0.45192016"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76239"
                           xFract="0.44474346"
                           y3="4.28557"
                           yFract="0.95550844"
                           z3="8.57303"
                           zFract="0.38331555"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05331"
                           xFract="0.13590747"
                           y3="0.60982"
                           yFract="0.13596515"
                           z3="5.37111"
                           zFract="0.24918783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34944"
                           xFract="0.13705575"
                           y3="2.85569"
                           yFract="0.63670314"
                           z3="5.5416"
                           zFract="0.24973552"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65691"
                           xFract="0.63934121"
                           y3="0.60908"
                           yFract="0.13580016"
                           z3="5.53078"
                           zFract="0.24920472"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93682"
                           xFract="0.63919177"
                           y3="2.8384"
                           yFract="0.63284817"
                           z3="5.66212"
                           zFract="0.24798094"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22781"
                           xFract="0.28619625"
                           y3="1.30111"
                           yFract="0.2900948"
                           z3="7.56421"
                           zFract="0.34804803"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49771"
                           xFract="0.28535659"
                           y3="3.51922"
                           yFract="0.78464344"
                           z3="7.7322"
                           zFract="0.34859989"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81476"
                           xFract="0.79022494"
                           y3="1.26603"
                           yFract="0.28227338"
                           z3="7.7166"
                           zFract="0.34782707"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11511"
                           xFract="0.79141829"
                           y3="3.51884"
                           yFract="0.78455872"
                           z3="7.88831"
                           zFract="0.34840851"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37089"
                           xFract="0.41153894"
                           y3="2.16232"
                           yFract="0.48210973"
                           z3="9.87038"
                           zFract="0.45204632"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95658"
                           xFract="0.91255303"
                           y3="2.15219"
                           yFract="0.47985115"
                           z3="10.02558"
                           zFract="0.45191981"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76236"
                           xFract="0.44464436"
                           y3="4.28641"
                           yFract="0.95569572"
                           z3="8.57231"
                           zFract="0.38328028"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05291"
                           xFract="0.13575462"
                           y3="0.6105"
                           yFract="0.13611676"
                           z3="5.37117"
                           zFract="0.24919068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34951"
                           xFract="0.13700042"
                           y3="2.85631"
                           yFract="0.63684138"
                           z3="5.54274"
                           zFract="0.24978803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65638"
                           xFract="0.63913768"
                           y3="0.60999"
                           yFract="0.13600305"
                           z3="5.53035"
                           zFract="0.24918446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93606"
                           xFract="0.63887047"
                           y3="2.83997"
                           yFract="0.63319822"
                           z3="5.6625"
                           zFract="0.24799843"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22775"
                           xFract="0.28605026"
                           y3="1.30232"
                           yFract="0.29036458"
                           z3="7.56442"
                           zFract="0.34805609"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49762"
                           xFract="0.28507042"
                           y3="3.52164"
                           yFract="0.78518301"
                           z3="7.73217"
                           zFract="0.3485947"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81444"
                           xFract="0.79005534"
                           y3="1.2670"
                           yFract="0.28248965"
                           z3="7.71788"
                           zFract="0.34788673"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1146"
                           xFract="0.7910276"
                           y3="3.52147"
                           yFract="0.7851451"
                           z3="7.88795"
                           zFract="0.34838862"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36997"
                           xFract="0.41103788"
                           y3="2.16523"
                           yFract="0.48275854"
                           z3="9.87043"
                           zFract="0.45204647"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95543"
                           xFract="0.91193976"
                           y3="2.15571"
                           yFract="0.48063597"
                           z3="10.02562"
                           zFract="0.45191914"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76231"
                           xFract="0.44444922"
                           y3="4.28808"
                           yFract="0.95606807"
                           z3="8.57089"
                           zFract="0.38321068"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05312"
                           xFract="0.1358352"
                           y3="0.61014"
                           yFract="0.13603649"
                           z3="5.37114"
                           zFract="0.24918926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34947"
                           xFract="0.13702823"
                           y3="2.85599"
                           yFract="0.63677003"
                           z3="5.54214"
                           zFract="0.24976039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65666"
                           xFract="0.63924401"
                           y3="0.60952"
                           yFract="0.13589826"
                           z3="5.53057"
                           zFract="0.24919481"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93646"
                           xFract="0.63903887"
                           y3="2.83915"
                           yFract="0.63301539"
                           z3="5.6623"
                           zFract="0.24798922"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22778"
                           xFract="0.28612603"
                           y3="1.30169"
                           yFract="0.29022412"
                           z3="7.56431"
                           zFract="0.34805187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49767"
                           xFract="0.28522003"
                           y3="3.52038"
                           yFract="0.78490208"
                           z3="7.73218"
                           zFract="0.34859713"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81461"
                           xFract="0.79014485"
                           y3="1.26649"
                           yFract="0.28237595"
                           z3="7.71721"
                           zFract="0.3478555"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11487"
                           xFract="0.79123195"
                           y3="3.5201"
                           yFract="0.78483965"
                           z3="7.88814"
                           zFract="0.34839908"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37045"
                           xFract="0.4112995"
                           y3="2.16371"
                           yFract="0.48241965"
                           z3="9.8704"
                           zFract="0.45204621"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95603"
                           xFract="0.91226011"
                           y3="2.15387"
                           yFract="0.48022572"
                           z3="10.0256"
                           zFract="0.45191954"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76234"
                           xFract="0.44455276"
                           y3="4.2872"
                           yFract="0.95587186"
                           z3="8.57163"
                           zFract="0.38324696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05296"
                           xFract="0.13569987"
                           y3="0.61108"
                           yFract="0.13624608"
                           z3="5.37107"
                           zFract="0.24918485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34915"
                           xFract="0.1369175"
                           y3="2.85643"
                           yFract="0.63686813"
                           z3="5.54333"
                           zFract="0.24981669"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65601"
                           xFract="0.63896397"
                           y3="0.61091"
                           yFract="0.13620817"
                           z3="5.52987"
                           zFract="0.24916136"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93598"
                           xFract="0.63874505"
                           y3="2.84096"
                           yFract="0.63341895"
                           z3="5.66293"
                           zFract="0.24801728"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22822"
                           xFract="0.28584459"
                           y3="1.30499"
                           yFract="0.29095989"
                           z3="7.56379"
                           zFract="0.34802057"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4964"
                           xFract="0.28483567"
                           y3="3.52163"
                           yFract="0.78518078"
                           z3="7.73192"
                           zFract="0.34858645"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81426"
                           xFract="0.78991503"
                           y3="1.26795"
                           yFract="0.28270147"
                           z3="7.71825"
                           zFract="0.3479031"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11555"
                           xFract="0.79118461"
                           y3="3.52171"
                           yFract="0.78519861"
                           z3="7.88781"
                           zFract="0.34837887"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36961"
                           xFract="0.41081724"
                           y3="2.16659"
                           yFract="0.48306177"
                           z3="9.87001"
                           zFract="0.45202543"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95483"
                           xFract="0.91159275"
                           y3="2.15779"
                           yFract="0.48109973"
                           z3="10.02615"
                           zFract="0.45194239"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76169"
                           xFract="0.44420497"
                           y3="4.2892"
                           yFract="0.95631778"
                           z3="8.57077"
                           zFract="0.38320494"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05298"
                           xFract="0.13571373"
                           y3="0.61099"
                           yFract="0.13622601"
                           z3="5.37107"
                           zFract="0.24918494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34919"
                           xFract="0.13692967"
                           y3="2.85639"
                           yFract="0.63685921"
                           z3="5.54322"
                           zFract="0.24981145"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65607"
                           xFract="0.63899112"
                           y3="0.61077"
                           yFract="0.13617696"
                           z3="5.52994"
                           zFract="0.24916472"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93603"
                           xFract="0.63877471"
                           y3="2.84078"
                           yFract="0.63337882"
                           z3="5.66287"
                           zFract="0.24801461"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22817"
                           xFract="0.28587158"
                           y3="1.30466"
                           yFract="0.29088631"
                           z3="7.56384"
                           zFract="0.34802362"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49653"
                           xFract="0.28487413"
                           y3="3.52151"
                           yFract="0.78515402"
                           z3="7.73195"
                           zFract="0.34858769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8143"
                           xFract="0.78993831"
                           y3="1.26781"
                           yFract="0.28267025"
                           z3="7.71815"
                           zFract="0.34789851"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11549"
                           xFract="0.79119078"
                           y3="3.52155"
                           yFract="0.78516294"
                           z3="7.88784"
                           zFract="0.34838073"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36969"
                           xFract="0.4108638"
                           y3="2.16631"
                           yFract="0.48299934"
                           z3="9.87005"
                           zFract="0.45202756"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95495"
                           xFract="0.91165927"
                           y3="2.1574"
                           yFract="0.48101277"
                           z3="10.02609"
                           zFract="0.45193986"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76175"
                           xFract="0.44423767"
                           y3="4.28901"
                           yFract="0.95627542"
                           z3="8.57086"
                           zFract="0.38320933"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05268"
                           xFract="0.13555577"
                           y3="0.61189"
                           yFract="0.13642667"
                           z3="5.37118"
                           zFract="0.24918949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34866"
                           xFract="0.13674391"
                           y3="2.85714"
                           yFract="0.63702643"
                           z3="5.54253"
                           zFract="0.24977919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65618"
                           xFract="0.63891132"
                           y3="0.61168"
                           yFract="0.13637985"
                           z3="5.52985"
                           zFract="0.24915864"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93631"
                           xFract="0.6387822"
                           y3="2.8412"
                           yFract="0.63347246"
                           z3="5.66312"
                           zFract="0.24802489"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2284"
                           xFract="0.28579054"
                           y3="1.30579"
                           yFract="0.29113825"
                           z3="7.56337"
                           zFract="0.34799891"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49623"
                           xFract="0.28475616"
                           y3="3.52205"
                           yFract="0.78527442"
                           z3="7.73222"
                           zFract="0.34860038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81442"
                           xFract="0.78981047"
                           y3="1.26917"
                           yFract="0.28297348"
                           z3="7.71796"
                           zFract="0.34788693"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11549"
                           xFract="0.79112969"
                           y3="3.5221"
                           yFract="0.78528557"
                           z3="7.88815"
                           zFract="0.34839443"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36915"
                           xFract="0.41068277"
                           y3="2.1670"
                           yFract="0.48315318"
                           z3="9.8696"
                           zFract="0.45200675"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95423"
                           xFract="0.91134015"
                           y3="2.15902"
                           yFract="0.48137397"
                           z3="10.02647"
                           zFract="0.45195715"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.76104"
                           xFract="0.44392271"
                           y3="4.29061"
                           yFract="0.95663215"
                           z3="8.57043"
                           zFract="0.38318843"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="HCl2Cu16">
                     <atomArray count="1 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-26.71572478</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-26.72072099</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-26.71739018</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.2143</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4060875E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</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="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05268"
                        xFract="0.13555577"
                        y3="0.61189"
                        yFract="0.13642667"
                        z3="5.37118"
                        zFract="0.24918949"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34866"
                        xFract="0.13674391"
                        y3="2.85714"
                        yFract="0.63702643"
                        z3="5.54253"
                        zFract="0.24977919"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65618"
                        xFract="0.63891132"
                        y3="0.61168"
                        yFract="0.13637985"
                        z3="5.52985"
                        zFract="0.24915864"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93631"
                        xFract="0.6387822"
                        y3="2.8412"
                        yFract="0.63347246"
                        z3="5.66312"
                        zFract="0.24802489"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2284"
                        xFract="0.28579054"
                        y3="1.30579"
                        yFract="0.29113825"
                        z3="7.56337"
                        zFract="0.34799891"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.49623"
                        xFract="0.28475616"
                        y3="3.52205"
                        yFract="0.78527442"
                        z3="7.73222"
                        zFract="0.34860038"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81442"
                        xFract="0.78981047"
                        y3="1.26917"
                        yFract="0.28297348"
                        z3="7.71796"
                        zFract="0.34788693"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11549"
                        xFract="0.79112969"
                        y3="3.5221"
                        yFract="0.78528557"
                        z3="7.88815"
                        zFract="0.34839443"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.36915"
                        xFract="0.41068277"
                        y3="2.1670"
                        yFract="0.48315318"
                        z3="9.8696"
                        zFract="0.45200675"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="5.95423"
                        xFract="0.91134015"
                        y3="2.15902"
                        yFract="0.48137397"
                        z3="10.02647"
                        zFract="0.45195715"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.76104"
                        xFract="0.44392271"
                        y3="4.29061"
                        yFract="0.95663215"
                        z3="8.57043"
                        zFract="0.38318843"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="HCl2Cu16">
                  <atomArray count="1 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
