<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-02T09:42:33.000</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="1.0647335"
                        xFract="0.13967977"
                        y3="0.59573956"
                        yFract="0.13282578"
                        z3="5.36537667"
                        zFract="0.24890806"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36162662"
                        xFract="0.139859"
                        y3="2.8516632"
                        yFract="0.63580533"
                        z3="5.52556813"
                        zFract="0.24895118"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64906995"
                        xFract="0.63872287"
                        y3="0.60100011"
                        yFract="0.13399867"
                        z3="5.54994093"
                        zFract="0.25014427"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92991368"
                        xFract="0.63630668"
                        y3="2.85235521"
                        yFract="0.63595962"
                        z3="5.68262185"
                        zFract="0.24894422"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.27241369"
                        xFract="0.30043787"
                        y3="1.25052187"
                        yFract="0.2788157"
                        z3="7.54851004"
                        zFract="0.34726357"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51639573"
                        xFract="0.28940385"
                        y3="3.51530542"
                        yFract="0.78377065"
                        z3="7.75460267"
                        zFract="0.34960879"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.77462919"
                        xFract="0.7842277"
                        y3="1.25017208"
                        yFract="0.27873771"
                        z3="7.69768267"
                        zFract="0.34707741"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.1053964"
                        xFract="0.78451643"
                        y3="3.56407536"
                        yFract="0.79464437"
                        z3="7.86771847"
                        zFract="0.34739011"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.37359011"
                        xFract="0.2712224"
                        y3="3.43042484"
                        yFract="0.76484572"
                        z3="9.96547538"
                        zFract="0.45440436"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.20405899"
                        xFract="0.97796069"
                        y3="1.99405538"
                        yFract="0.44459354"
                        z3="8.65571716"
                        zFract="0.38688134"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.50405903"
                        xFract="0.98495158"
                        y3="4.1940554"
                        yFract="0.93510439"
                        z3="8.75571715"
                        zFract="0.38417089"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.50405901"
                        xFract="0.45597222"
                        y3="1.99405538"
                        yFract="0.44459354"
                        z3="8.75571714"
                        zFract="0.39938718"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.80405902"
                        xFract="0.45185688"
                        y3="4.29405541"
                        yFract="0.95740034"
                        z3="8.85571714"
                        zFract="0.39650972"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                  <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                  <bond atomRefs2="a6 a12" 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 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
               </bondArray>
               <formula concise="H4ClCu16">
                  <atomArray count="4 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</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="1.0647335"
                        xFract="0.13967977"
                        y3="0.59573956"
                        yFract="0.13282578"
                        z3="5.36537667"
                        zFract="0.24890806"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36162662"
                        xFract="0.139859"
                        y3="2.8516632"
                        yFract="0.63580533"
                        z3="5.52556813"
                        zFract="0.24895118"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64906995"
                        xFract="0.63872287"
                        y3="0.60100011"
                        yFract="0.13399867"
                        z3="5.54994093"
                        zFract="0.25014427"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92991368"
                        xFract="0.63630668"
                        y3="2.85235521"
                        yFract="0.63595962"
                        z3="5.68262185"
                        zFract="0.24894422"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.27241369"
                        xFract="0.30043787"
                        y3="1.25052187"
                        yFract="0.2788157"
                        z3="7.54851004"
                        zFract="0.34726357"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51639573"
                        xFract="0.28940385"
                        y3="3.51530542"
                        yFract="0.78377065"
                        z3="7.75460267"
                        zFract="0.34960879"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.77462919"
                        xFract="0.7842277"
                        y3="1.25017208"
                        yFract="0.27873771"
                        z3="7.69768267"
                        zFract="0.34707741"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.1053964"
                        xFract="0.78451643"
                        y3="3.56407536"
                        yFract="0.79464437"
                        z3="7.86771847"
                        zFract="0.34739011"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.37359011"
                        xFract="0.2712224"
                        y3="3.43042484"
                        yFract="0.76484572"
                        z3="9.96547538"
                        zFract="0.45440436"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.204059"
                        xFract="0.97796069"
                        y3="1.9940554"
                        yFract="0.44459354"
                        z3="8.65571721"
                        zFract="0.38688134"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.504059"
                        xFract="0.98495158"
                        y3="4.1940554"
                        yFract="0.93510439"
                        z3="8.75571721"
                        zFract="0.38417089"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.50405901"
                        xFract="0.45597222"
                        y3="1.9940554"
                        yFract="0.44459354"
                        z3="8.7557172"
                        zFract="0.39938718"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.804059"
                        xFract="0.45185688"
                        y3="4.2940554"
                        yFract="0.95740034"
                        z3="8.8557172"
                        zFract="0.39650972"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                  <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                  <bond atomRefs2="a6 a12" 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 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
               </bondArray>
               <formula concise="H4ClCu16">
                  <atomArray count="4 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</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">187.0000</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 1 4</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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                  </crystal>
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                           id="a1"
                           x3="2.61043"
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                           y3="1.51089"
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                           z3="1.59037"
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                           id="a5"
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                           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="1.06473"
                           xFract="0.13967904"
                           y3="0.59574"
                           yFract="0.13282588"
                           z3="5.36538"
                           zFract="0.24890823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36163"
                           xFract="0.13986001"
                           y3="2.85166"
                           yFract="0.63580462"
                           z3="5.52557"
                           zFract="0.24895126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64907"
                           xFract="0.63872289"
                           y3="0.6010"
                           yFract="0.13399864"
                           z3="5.54994"
                           zFract="0.25014423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92991"
                           xFract="0.63630544"
                           y3="2.85236"
                           yFract="0.63596069"
                           z3="5.68262"
                           zFract="0.24894414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27241"
                           xFract="0.30043736"
                           y3="1.25052"
                           yFract="0.27881528"
                           z3="7.54851"
                           zFract="0.34726358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5164"
                           xFract="0.28940417"
                           y3="3.51531"
                           yFract="0.78377167"
                           z3="7.7546"
                           zFract="0.34960864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77463"
                           xFract="0.78422809"
                           y3="1.25017"
                           yFract="0.27873725"
                           z3="7.69768"
                           zFract="0.34707729"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1054"
                           xFract="0.78451661"
                           y3="3.56408"
                           yFract="0.79464541"
                           z3="7.86772"
                           zFract="0.34739016"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37359"
                           xFract="0.27122292"
                           y3="3.43042"
                           yFract="0.76484464"
                           z3="9.96548"
                           zFract="0.45440459"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20406"
                           xFract="0.97796037"
                           y3="1.99406"
                           yFract="0.44459457"
                           z3="8.65572"
                           zFract="0.38688146"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.50406"
                           xFract="0.98495126"
                           y3="4.19406"
                           yFract="0.93510542"
                           z3="8.75572"
                           zFract="0.38417101"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50406"
                           xFract="0.4559719"
                           y3="1.99406"
                           yFract="0.44459457"
                           z3="8.75572"
                           zFract="0.3993873"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.80406"
                           xFract="0.45185656"
                           y3="4.29406"
                           yFract="0.95740136"
                           z3="8.85572"
                           zFract="0.39650984"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06493"
                           xFract="0.13970216"
                           y3="0.59588"
                           yFract="0.13285709"
                           z3="5.36352"
                           zFract="0.24881972"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3616"
                           xFract="0.13988086"
                           y3="2.85142"
                           yFract="0.63575111"
                           z3="5.52403"
                           zFract="0.24887914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6491"
                           xFract="0.63866428"
                           y3="0.60158"
                           yFract="0.13412796"
                           z3="5.54439"
                           zFract="0.24988149"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92999"
                           xFract="0.63632868"
                           y3="2.85229"
                           yFract="0.63594508"
                           z3="5.68124"
                           zFract="0.24887895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27347"
                           xFract="0.30062452"
                           y3="1.25068"
                           yFract="0.27885096"
                           z3="7.55164"
                           zFract="0.34740783"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52682"
                           xFract="0.29194287"
                           y3="3.51059"
                           yFract="0.7827193"
                           z3="7.74071"
                           zFract="0.34893155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77811"
                           xFract="0.78433779"
                           y3="1.25524"
                           yFract="0.27986765"
                           z3="7.70094"
                           zFract="0.34721248"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10403"
                           xFract="0.78465157"
                           y3="3.56048"
                           yFract="0.79384275"
                           z3="7.87032"
                           zFract="0.34752272"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37144"
                           xFract="0.27119709"
                           y3="3.42691"
                           yFract="0.76406205"
                           z3="10.00024"
                           zFract="0.45605557"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.19934"
                           xFract="0.97692458"
                           y3="1.99517"
                           yFract="0.44484206"
                           z3="8.65532"
                           zFract="0.38687437"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48995"
                           xFract="0.98135599"
                           y3="4.20187"
                           yFract="0.93684673"
                           z3="8.75415"
                           zFract="0.38412466"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50447"
                           xFract="0.45667311"
                           y3="1.98846"
                           yFract="0.443346"
                           z3="8.74692"
                           zFract="0.39898056"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.81058"
                           xFract="0.45277277"
                           y3="4.29716"
                           yFract="0.95809254"
                           z3="8.84712"
                           zFract="0.39608037"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06552"
                           xFract="0.1397718"
                           y3="0.59628"
                           yFract="0.13294628"
                           z3="5.35794"
                           zFract="0.24855425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36151"
                           xFract="0.13994343"
                           y3="2.8507"
                           yFract="0.63559058"
                           z3="5.5194"
                           zFract="0.2486623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64921"
                           xFract="0.63849118"
                           y3="0.60333"
                           yFract="0.13451814"
                           z3="5.52772"
                           zFract="0.24909227"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93023"
                           xFract="0.6363984"
                           y3="2.85208"
                           yFract="0.63589826"
                           z3="5.6771"
                           zFract="0.24868341"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27663"
                           xFract="0.30118324"
                           y3="1.25115"
                           yFract="0.27895575"
                           z3="7.56101"
                           zFract="0.34783972"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55811"
                           xFract="0.29956367"
                           y3="3.49644"
                           yFract="0.77956443"
                           z3="7.69902"
                           zFract="0.34689923"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78855"
                           xFract="0.78466911"
                           y3="1.27043"
                           yFract="0.28325441"
                           z3="7.71071"
                           zFract="0.34761764"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09995"
                           xFract="0.78506115"
                           y3="3.54969"
                           yFract="0.79143702"
                           z3="7.87813"
                           zFract="0.34792075"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36501"
                           xFract="0.27112458"
                           y3="3.41637"
                           yFract="0.76171206"
                           z3="10.10454"
                           zFract="0.46100943"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.18518"
                           xFract="0.97381609"
                           y3="1.99851"
                           yFract="0.44558674"
                           z3="8.65413"
                           zFract="0.38685354"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.44764"
                           xFract="0.97057183"
                           y3="4.22532"
                           yFract="0.94207513"
                           z3="8.74944"
                           zFract="0.38398551"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50569"
                           xFract="0.45877482"
                           y3="1.97166"
                           yFract="0.43960028"
                           z3="8.72053"
                           zFract="0.39776082"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.83013"
                           xFract="0.45551615"
                           y3="4.30649"
                           yFract="0.96017275"
                           z3="8.82132"
                           zFract="0.39479191"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0667"
                           xFract="0.13990886"
                           y3="0.5971"
                           yFract="0.1331291"
                           z3="5.34679"
                           zFract="0.24802376"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36134"
                           xFract="0.1400716"
                           y3="2.84925"
                           yFract="0.63526728"
                           z3="5.51016"
                           zFract="0.24822955"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64941"
                           xFract="0.63814224"
                           y3="0.60682"
                           yFract="0.13529627"
                           z3="5.4944"
                           zFract="0.24751484"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9307"
                           xFract="0.6365348"
                           y3="2.85167"
                           yFract="0.63580685"
                           z3="5.66881"
                           zFract="0.24829187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28296"
                           xFract="0.30230373"
                           y3="1.25208"
                           yFract="0.2791631"
                           z3="7.57977"
                           zFract="0.34870443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62068"
                           xFract="0.31480444"
                           y3="3.46813"
                           yFract="0.77325244"
                           z3="7.61564"
                           zFract="0.34283463"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80943"
                           xFract="0.78533064"
                           y3="1.30082"
                           yFract="0.29003014"
                           z3="7.73026"
                           zFract="0.34842841"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09177"
                           xFract="0.78587644"
                           y3="3.52811"
                           yFract="0.78662555"
                           z3="7.89375"
                           zFract="0.34871687"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35213"
                           xFract="0.2709768"
                           y3="3.39528"
                           yFract="0.75700985"
                           z3="10.31313"
                           zFract="0.47091675"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.15686"
                           xFract="0.96759801"
                           y3="2.0052"
                           yFract="0.44707834"
                           z3="8.65176"
                           zFract="0.38681234"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3630"
                           xFract="0.94900075"
                           y3="4.27221"
                           yFract="0.9525297"
                           z3="8.74002"
                           zFract="0.38370728"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50814"
                           xFract="0.46297905"
                           y3="1.93807"
                           yFract="0.43211107"
                           z3="8.66775"
                           zFract="0.39532129"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.86925"
                           xFract="0.46100898"
                           y3="4.32513"
                           yFract="0.96432871"
                           z3="8.76972"
                           zFract="0.39221498"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06651"
                           xFract="0.13988656"
                           y3="0.59697"
                           yFract="0.13310012"
                           z3="5.34862"
                           zFract="0.24811081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36137"
                           xFract="0.14005075"
                           y3="2.84949"
                           yFract="0.63532079"
                           z3="5.51167"
                           zFract="0.24830026"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64938"
                           xFract="0.63820086"
                           y3="0.60624"
                           yFract="0.13516695"
                           z3="5.49987"
                           zFract="0.2477738"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93063"
                           xFract="0.63651349"
                           y3="2.85174"
                           yFract="0.63582245"
                           z3="5.67017"
                           zFract="0.24835608"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28192"
                           xFract="0.30211933"
                           y3="1.25193"
                           yFract="0.27912966"
                           z3="7.57669"
                           zFract="0.34856246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61041"
                           xFract="0.31230251"
                           y3="3.47278"
                           yFract="0.77428921"
                           z3="7.62932"
                           zFract="0.34350151"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8060"
                           xFract="0.78522172"
                           y3="1.29583"
                           yFract="0.28891758"
                           z3="7.72705"
                           zFract="0.34829529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09311"
                           xFract="0.78574234"
                           y3="3.53165"
                           yFract="0.78741483"
                           z3="7.89119"
                           zFract="0.34858639"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35424"
                           xFract="0.27100045"
                           y3="3.39874"
                           yFract="0.75778129"
                           z3="10.2789"
                           zFract="0.46929095"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.16151"
                           xFract="0.96861916"
                           y3="2.0041"
                           yFract="0.44683308"
                           z3="8.65215"
                           zFract="0.38681915"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37689"
                           xFract="0.95254127"
                           y3="4.26451"
                           yFract="0.95081291"
                           z3="8.74156"
                           zFract="0.38375267"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50774"
                           xFract="0.46228977"
                           y3="1.94358"
                           yFract="0.43333958"
                           z3="8.67641"
                           zFract="0.39572156"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.86283"
                           xFract="0.46010766"
                           y3="4.32207"
                           yFract="0.96364646"
                           z3="8.77819"
                           zFract="0.39263798"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06668"
                           xFract="0.13959291"
                           y3="0.59991"
                           yFract="0.13375562"
                           z3="5.34455"
                           zFract="0.24791351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3588"
                           xFract="0.13968717"
                           y3="2.84829"
                           yFract="0.63505324"
                           z3="5.50753"
                           zFract="0.24811448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65025"
                           xFract="0.63831574"
                           y3="0.60672"
                           yFract="0.13527397"
                           z3="5.49547"
                           zFract="0.24756303"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93624"
                           xFract="0.63785351"
                           y3="2.84944"
                           yFract="0.63530965"
                           z3="5.66029"
                           zFract="0.2478779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28284"
                           xFract="0.301723"
                           y3="1.2571"
                           yFract="0.28028236"
                           z3="7.58054"
                           zFract="0.3487327"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59897"
                           xFract="0.30927785"
                           y3="3.4801"
                           yFract="0.77592127"
                           z3="7.65141"
                           zFract="0.34456383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81511"
                           xFract="0.78729503"
                           y3="1.29302"
                           yFract="0.28829106"
                           z3="7.73284"
                           zFract="0.34854669"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10321"
                           xFract="0.78780159"
                           y3="3.53069"
                           yFract="0.78720079"
                           z3="7.89545"
                           zFract="0.34875971"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35353"
                           xFract="0.27142072"
                           y3="3.39372"
                           yFract="0.75666203"
                           z3="10.29923"
                           zFract="0.47025994"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.15296"
                           xFract="0.96700951"
                           y3="2.00371"
                           yFract="0.44674613"
                           z3="8.65246"
                           zFract="0.38685909"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37202"
                           xFract="0.951552"
                           y3="4.26494"
                           yFract="0.95090878"
                           z3="8.73779"
                           zFract="0.38358825"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50694"
                           xFract="0.46217509"
                           y3="1.94322"
                           yFract="0.43325931"
                           z3="8.66436"
                           zFract="0.39515632"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.86391"
                           xFract="0.46061854"
                           y3="4.31935"
                           yFract="0.96304001"
                           z3="8.7687"
                           zFract="0.39219195"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <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="1.0672"
                           xFract="0.13871165"
                           y3="0.60875"
                           yFract="0.13572658"
                           z3="5.33235"
                           zFract="0.24732202"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35111"
                           xFract="0.13859807"
                           y3="2.84471"
                           yFract="0.63425505"
                           z3="5.49511"
                           zFract="0.24755705"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65288"
                           xFract="0.6386676"
                           y3="0.60813"
                           yFract="0.13558835"
                           z3="5.48229"
                           zFract="0.24693165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95307"
                           xFract="0.64187468"
                           y3="2.84253"
                           yFract="0.633769"
                           z3="5.63067"
                           zFract="0.2464443"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28558"
                           xFract="0.30053014"
                           y3="1.27261"
                           yFract="0.28374046"
                           z3="7.59208"
                           zFract="0.34924299"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56465"
                           xFract="0.30020276"
                           y3="3.50207"
                           yFract="0.78081969"
                           z3="7.71768"
                           zFract="0.34775077"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84243"
                           xFract="0.79351304"
                           y3="1.28459"
                           yFract="0.28641151"
                           z3="7.7502"
                           zFract="0.34930046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13349"
                           xFract="0.79397656"
                           y3="3.5278"
                           yFract="0.78655644"
                           z3="7.90826"
                           zFract="0.34928115"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35138"
                           xFract="0.27267988"
                           y3="3.37864"
                           yFract="0.7532998"
                           z3="10.36024"
                           zFract="0.47316792"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.12734"
                           xFract="0.96218525"
                           y3="2.00255"
                           yFract="0.4464875"
                           z3="8.65341"
                           zFract="0.38697974"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35741"
                           xFract="0.94858419"
                           y3="4.26623"
                           yFract="0.9511964"
                           z3="8.72646"
                           zFract="0.38309405"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50454"
                           xFract="0.46183105"
                           y3="1.94214"
                           yFract="0.43301851"
                           z3="8.62822"
                           zFract="0.39346106"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.86715"
                           xFract="0.4621512"
                           y3="4.31119"
                           yFract="0.96122066"
                           z3="8.74023"
                           zFract="0.39085388"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06735"
                           xFract="0.13844855"
                           y3="0.61138"
                           yFract="0.13631296"
                           z3="5.32872"
                           zFract="0.24714604"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34882"
                           xFract="0.13827307"
                           y3="2.84365"
                           yFract="0.63401871"
                           z3="5.49141"
                           zFract="0.24739097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65366"
                           xFract="0.63877064"
                           y3="0.60856"
                           yFract="0.13568422"
                           z3="5.47837"
                           zFract="0.24674386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95808"
                           xFract="0.64307093"
                           y3="2.84048"
                           yFract="0.63331193"
                           z3="5.62186"
                           zFract="0.24601788"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2864"
                           xFract="0.30017668"
                           y3="1.27722"
                           yFract="0.2847683"
                           z3="7.59551"
                           zFract="0.34939465"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55444"
                           xFract="0.29750363"
                           y3="3.5086"
                           yFract="0.78227561"
                           z3="7.73738"
                           zFract="0.34869817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85055"
                           xFract="0.79536163"
                           y3="1.28208"
                           yFract="0.28585188"
                           z3="7.75537"
                           zFract="0.34952498"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14249"
                           xFract="0.79581204"
                           y3="3.52694"
                           yFract="0.78636469"
                           z3="7.91206"
                           zFract="0.34943578"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35074"
                           xFract="0.27305371"
                           y3="3.37416"
                           yFract="0.75230094"
                           z3="10.37838"
                           zFract="0.47403255"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.11972"
                           xFract="0.96075095"
                           y3="2.0022"
                           yFract="0.44640946"
                           z3="8.65369"
                           zFract="0.38701552"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35307"
                           xFract="0.94770294"
                           y3="4.26661"
                           yFract="0.95128113"
                           z3="8.72309"
                           zFract="0.38294704"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50382"
                           xFract="0.4617285"
                           y3="1.94181"
                           yFract="0.43294494"
                           z3="8.61747"
                           zFract="0.39295683"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.86812"
                           xFract="0.4626075"
                           y3="4.30877"
                           yFract="0.9606811"
                           z3="8.73176"
                           zFract="0.39045577"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06929"
                           xFract="0.13924565"
                           y3="0.60758"
                           yFract="0.13546572"
                           z3="5.33085"
                           zFract="0.24724722"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35347"
                           xFract="0.13902767"
                           y3="2.84495"
                           yFract="0.63430856"
                           z3="5.49271"
                           zFract="0.24743668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65457"
                           xFract="0.63887771"
                           y3="0.60918"
                           yFract="0.13582245"
                           z3="5.48136"
                           zFract="0.24688118"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95477"
                           xFract="0.64216447"
                           y3="2.84288"
                           yFract="0.63384703"
                           z3="5.62746"
                           zFract="0.24628746"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28999"
                           xFract="0.30060196"
                           y3="1.27964"
                           yFract="0.28530786"
                           z3="7.5944"
                           zFract="0.34932792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55791"
                           xFract="0.29780354"
                           y3="3.51194"
                           yFract="0.7830203"
                           z3="7.77681"
                           zFract="0.35054169"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8530"
                           xFract="0.79457807"
                           y3="1.2934"
                           yFract="0.28837578"
                           z3="7.75066"
                           zFract="0.34927693"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13438"
                           xFract="0.79446848"
                           y3="3.52492"
                           yFract="0.78591431"
                           z3="7.90355"
                           zFract="0.34906131"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35081"
                           xFract="0.27379359"
                           y3="3.36762"
                           yFract="0.75084279"
                           z3="10.39213"
                           zFract="0.47469157"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.11033"
                           xFract="0.95907997"
                           y3="2.0009"
                           yFract="0.44611961"
                           z3="8.65988"
                           zFract="0.38733664"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35491"
                           xFract="0.94825413"
                           y3="4.26485"
                           yFract="0.95088872"
                           z3="8.73386"
                           zFract="0.38345247"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50484"
                           xFract="0.46157363"
                           y3="1.94498"
                           yFract="0.43365172"
                           z3="8.60168"
                           zFract="0.3922041"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.8650"
                           xFract="0.46295722"
                           y3="4.30019"
                           yFract="0.9587681"
                           z3="8.71882"
                           zFract="0.38986898"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0751"
                           xFract="0.14163389"
                           y3="0.59619"
                           yFract="0.13292621"
                           z3="5.33727"
                           zFract="0.24755218"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3674"
                           xFract="0.14128982"
                           y3="2.84883"
                           yFract="0.63517364"
                           z3="5.49662"
                           zFract="0.24757436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6573"
                           xFract="0.63919892"
                           y3="0.61104"
                           yFract="0.13623716"
                           z3="5.49034"
                           zFract="0.24729359"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94483"
                           xFract="0.63944091"
                           y3="2.8501"
                           yFract="0.6354568"
                           z3="5.64425"
                           zFract="0.24709573"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30075"
                           xFract="0.30187587"
                           y3="1.2869"
                           yFract="0.28692655"
                           z3="7.59109"
                           zFract="0.34912868"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56833"
                           xFract="0.29870629"
                           y3="3.52195"
                           yFract="0.78525212"
                           z3="7.89512"
                           zFract="0.35607317"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86034"
                           xFract="0.79222543"
                           y3="1.32736"
                           yFract="0.29594749"
                           z3="7.73655"
                           zFract="0.34853376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11005"
                           xFract="0.79043893"
                           y3="3.51885"
                           yFract="0.78456095"
                           z3="7.87801"
                           zFract="0.34793745"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35101"
                           xFract="0.2760124"
                           y3="3.34799"
                           yFract="0.74646609"
                           z3="10.43339"
                           zFract="0.47666917"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08216"
                           xFract="0.95406593"
                           y3="1.99701"
                           yFract="0.4452523"
                           z3="8.67846"
                           zFract="0.38830046"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36044"
                           xFract="0.94990743"
                           y3="4.25959"
                           yFract="0.94971595"
                           z3="8.76617"
                           zFract="0.3849687"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50788"
                           xFract="0.46110626"
                           y3="1.95448"
                           yFract="0.43576983"
                           z3="8.55431"
                           zFract="0.38994599"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.85566"
                           xFract="0.46400916"
                           y3="4.27446"
                           yFract="0.95303136"
                           z3="8.67999"
                           zFract="0.38810809"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 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="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07737"
                           xFract="0.1427269"
                           y3="0.5903"
                           yFract="0.13161298"
                           z3="5.34843"
                           zFract="0.24808165"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37436"
                           xFract="0.14222446"
                           y3="2.85253"
                           yFract="0.63599859"
                           z3="5.50609"
                           zFract="0.2479946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66138"
                           xFract="0.63996105"
                           y3="0.61128"
                           yFract="0.13629067"
                           z3="5.49576"
                           zFract="0.24753697"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93755"
                           xFract="0.63741596"
                           y3="2.85566"
                           yFract="0.63669645"
                           z3="5.65755"
                           zFract="0.24773454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28901"
                           xFract="0.29876877"
                           y3="1.29444"
                           yFract="0.28860766"
                           z3="7.58248"
                           zFract="0.348744"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55815"
                           xFract="0.29605073"
                           y3="3.52814"
                           yFract="0.78663224"
                           z3="7.95603"
                           zFract="0.35896409"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86128"
                           xFract="0.79370325"
                           y3="1.31569"
                           yFract="0.29334555"
                           z3="7.72399"
                           zFract="0.34795834"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12562"
                           xFract="0.7932647"
                           y3="3.52051"
                           yFract="0.78493106"
                           z3="7.86555"
                           zFract="0.34730227"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35129"
                           xFract="0.2770139"
                           y3="3.33946"
                           yFract="0.74456425"
                           z3="10.44588"
                           zFract="0.47727151"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07898"
                           xFract="0.95342004"
                           y3="1.99729"
                           yFract="0.44531473"
                           z3="8.68785"
                           zFract="0.3887519"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34915"
                           xFract="0.94680404"
                           y3="4.26788"
                           yFract="0.95156428"
                           z3="8.77959"
                           zFract="0.38562018"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.51112"
                           xFract="0.46204584"
                           y3="1.95166"
                           yFract="0.43514109"
                           z3="8.53884"
                           zFract="0.38921194"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.85683"
                           xFract="0.46459742"
                           y3="4.2712"
                           yFract="0.95230451"
                           z3="8.67186"
                           zFract="0.38772683"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 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="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08184"
                           xFract="0.14487274"
                           y3="0.57876"
                           yFract="0.12904003"
                           z3="5.37032"
                           zFract="0.24912013"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38801"
                           xFract="0.14405709"
                           y3="2.85979"
                           yFract="0.63761728"
                           z3="5.52468"
                           zFract="0.2488196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66937"
                           xFract="0.64145355"
                           y3="0.61175"
                           yFract="0.13639546"
                           z3="5.5064"
                           zFract="0.2480148"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92326"
                           xFract="0.63344049"
                           y3="2.86658"
                           yFract="0.63913117"
                           z3="5.68364"
                           zFract="0.24898767"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26597"
                           xFract="0.29267075"
                           y3="1.30924"
                           yFract="0.29190746"
                           z3="7.56557"
                           zFract="0.34798847"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53819"
                           xFract="0.29084469"
                           y3="3.54027"
                           yFract="0.78933674"
                           z3="8.07555"
                           zFract="0.36463674"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86312"
                           xFract="0.79660119"
                           y3="1.2928"
                           yFract="0.28824201"
                           z3="7.69935"
                           zFract="0.34682949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15618"
                           xFract="0.79881078"
                           y3="3.52377"
                           yFract="0.78565791"
                           z3="7.84109"
                           zFract="0.34605537"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35184"
                           xFract="0.27897941"
                           y3="3.32272"
                           yFract="0.74083191"
                           z3="10.4704"
                           zFract="0.47845399"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07275"
                           xFract="0.95215563"
                           y3="1.99783"
                           yFract="0.44543513"
                           z3="8.70628"
                           zFract="0.38963795"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3270"
                           xFract="0.94071371"
                           y3="4.28416"
                           yFract="0.95519406"
                           z3="8.80591"
                           zFract="0.38689788"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.51748"
                           xFract="0.46388959"
                           y3="1.94613"
                           yFract="0.43390812"
                           z3="8.50847"
                           zFract="0.38777089"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.85912"
                           xFract="0.46574983"
                           y3="4.26481"
                           yFract="0.9508798"
                           z3="8.6559"
                           zFract="0.38697839"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 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="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08478"
                           xFract="0.1451768"
                           y3="0.58114"
                           yFract="0.12957067"
                           z3="5.37842"
                           zFract="0.24948959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39052"
                           xFract="0.1443591"
                           y3="2.86144"
                           yFract="0.63798516"
                           z3="5.52819"
                           zFract="0.2489751"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67333"
                           xFract="0.64201478"
                           y3="0.61359"
                           yFract="0.1368057"
                           z3="5.50049"
                           zFract="0.24772165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92399"
                           xFract="0.63326176"
                           y3="2.86946"
                           yFract="0.63977329"
                           z3="5.69421"
                           zFract="0.24947912"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24764"
                           xFract="0.28910704"
                           y3="1.30942"
                           yFract="0.2919476"
                           z3="7.56137"
                           zFract="0.34784303"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52556"
                           xFract="0.28945804"
                           y3="3.53077"
                           yFract="0.78721863"
                           z3="8.14727"
                           zFract="0.36807062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86326"
                           xFract="0.79745901"
                           y3="1.28532"
                           yFract="0.28657427"
                           z3="7.69418"
                           zFract="0.34659781"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16373"
                           xFract="0.80048809"
                           y3="3.52181"
                           yFract="0.78522091"
                           z3="7.84247"
                           zFract="0.34610192"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35172"
                           xFract="0.27988802"
                           y3="3.31433"
                           yFract="0.73896128"
                           z3="10.4850"
                           zFract="0.47915673"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0740"
                           xFract="0.95189085"
                           y3="2.00239"
                           yFract="0.44645182"
                           z3="8.70214"
                           zFract="0.38943152"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28735"
                           xFract="0.93031941"
                           y3="4.30873"
                           yFract="0.96067218"
                           z3="8.82711"
                           zFract="0.38797083"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.52219"
                           xFract="0.46766113"
                           y3="1.92037"
                           yFract="0.42816469"
                           z3="8.49353"
                           zFract="0.38709591"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.89056"
                           xFract="0.46987784"
                           y3="4.28237"
                           yFract="0.95479497"
                           z3="8.65409"
                           zFract="0.386773"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08715"
                           xFract="0.14542175"
                           y3="0.58306"
                           yFract="0.12999875"
                           z3="5.38492"
                           zFract="0.24978601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39253"
                           xFract="0.14459998"
                           y3="2.86277"
                           yFract="0.6382817"
                           z3="5.53101"
                           zFract="0.24910004"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6765"
                           xFract="0.64246326"
                           y3="0.61507"
                           yFract="0.13713568"
                           z3="5.49575"
                           zFract="0.24748654"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92457"
                           xFract="0.63311734"
                           y3="2.87177"
                           yFract="0.64028833"
                           z3="5.7027"
                           zFract="0.24987389"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23293"
                           xFract="0.28624651"
                           y3="1.30957"
                           yFract="0.29198104"
                           z3="7.5580"
                           zFract="0.34772633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51542"
                           xFract="0.28834398"
                           y3="3.52315"
                           yFract="0.78551967"
                           z3="8.20483"
                           zFract="0.37082654"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86336"
                           xFract="0.79814471"
                           y3="1.27932"
                           yFract="0.28523652"
                           z3="7.69003"
                           zFract="0.34641188"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1698"
                           xFract="0.80183708"
                           y3="3.52023"
                           yFract="0.78486863"
                           z3="7.84357"
                           zFract="0.34613891"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35162"
                           xFract="0.28061725"
                           y3="3.30759"
                           yFract="0.73745853"
                           z3="10.49672"
                           zFract="0.47972087"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0750"
                           xFract="0.95167658"
                           y3="2.00606"
                           yFract="0.44727008"
                           z3="8.69881"
                           zFract="0.3892655"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25552"
                           xFract="0.9219756"
                           y3="4.32845"
                           yFract="0.96506894"
                           z3="8.84412"
                           zFract="0.38883176"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.52597"
                           xFract="0.47068868"
                           y3="1.89969"
                           yFract="0.42355388"
                           z3="8.48154"
                           zFract="0.38655422"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.9158"
                           xFract="0.47319149"
                           y3="4.29647"
                           yFract="0.9579387"
                           z3="8.65264"
                           zFract="0.38660825"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08776"
                           xFract="0.14548526"
                           y3="0.58355"
                           yFract="0.130108"
                           z3="5.3866"
                           zFract="0.24986265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39304"
                           xFract="0.14466081"
                           y3="2.86311"
                           yFract="0.6383575"
                           z3="5.53174"
                           zFract="0.24913242"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67731"
                           xFract="0.64257766"
                           y3="0.61545"
                           yFract="0.13722041"
                           z3="5.49452"
                           zFract="0.24742558"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92472"
                           xFract="0.6330797"
                           y3="2.87237"
                           yFract="0.64042211"
                           z3="5.70488"
                           zFract="0.24997524"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22913"
                           xFract="0.28550741"
                           y3="1.30961"
                           yFract="0.29198996"
                           z3="7.55713"
                           zFract="0.34769621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51281"
                           xFract="0.28805818"
                           y3="3.52118"
                           yFract="0.78508044"
                           z3="8.21967"
                           zFract="0.37153706"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86339"
                           xFract="0.79832266"
                           y3="1.27777"
                           yFract="0.28489093"
                           z3="7.68896"
                           zFract="0.34636393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17136"
                           xFract="0.80218421"
                           y3="3.51982"
                           yFract="0.78477722"
                           z3="7.84385"
                           zFract="0.34614829"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35159"
                           xFract="0.28080359"
                           y3="3.30586"
                           yFract="0.73707281"
                           z3="10.49974"
                           zFract="0.47986624"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07526"
                           xFract="0.95162244"
                           y3="2.0070"
                           yFract="0.44747967"
                           z3="8.69796"
                           zFract="0.3892231"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.24732"
                           xFract="0.91982499"
                           y3="4.33354"
                           yFract="0.9662038"
                           z3="8.84851"
                           zFract="0.3890539"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.52695"
                           xFract="0.4714701"
                           y3="1.89436"
                           yFract="0.42236551"
                           z3="8.47845"
                           zFract="0.3864146"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.9223"
                           xFract="0.47404497"
                           y3="4.3001"
                           yFract="0.95874804"
                           z3="8.65226"
                           zFract="0.38656552"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08696"
                           xFract="0.14457315"
                           y3="0.59037"
                           yFract="0.13162859"
                           z3="5.37283"
                           zFract="0.24920431"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38809"
                           xFract="0.14388153"
                           y3="2.86151"
                           yFract="0.63800077"
                           z3="5.52199"
                           zFract="0.24868967"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67416"
                           xFract="0.64181985"
                           y3="0.61679"
                           yFract="0.13751917"
                           z3="5.48546"
                           zFract="0.24700525"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93521"
                           xFract="0.63544758"
                           y3="2.86931"
                           yFract="0.63973985"
                           z3="5.69663"
                           zFract="0.2495611"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24332"
                           xFract="0.28974898"
                           y3="1.29612"
                           yFract="0.28898223"
                           z3="7.55914"
                           zFract="0.34777256"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51715"
                           xFract="0.28868732"
                           y3="3.52307"
                           yFract="0.78550184"
                           z3="8.23514"
                           zFract="0.37225078"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86309"
                           xFract="0.79676643"
                           y3="1.29126"
                           yFract="0.28789865"
                           z3="7.69456"
                           zFract="0.3466063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14988"
                           xFract="0.79800262"
                           y3="3.52008"
                           yFract="0.78483519"
                           z3="7.85384"
                           zFract="0.34668086"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35025"
                           xFract="0.28079553"
                           y3="3.3036"
                           yFract="0.73656892"
                           z3="10.52504"
                           zFract="0.48106676"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07466"
                           xFract="0.95114438"
                           y3="2.01026"
                           yFract="0.44820651"
                           z3="8.68467"
                           zFract="0.38859277"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.23795"
                           xFract="0.91759146"
                           y3="4.33734"
                           yFract="0.96705105"
                           z3="8.85919"
                           zFract="0.38957815"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.52149"
                           xFract="0.47254914"
                           y3="1.87514"
                           yFract="0.41808023"
                           z3="8.48005"
                           zFract="0.38653789"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.93015"
                           xFract="0.47443088"
                           y3="4.31029"
                           yFract="0.96102"
                           z3="8.65679"
                           zFract="0.38673944"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08677"
                           xFract="0.14435317"
                           y3="0.59202"
                           yFract="0.13199647"
                           z3="5.36951"
                           zFract="0.24904557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38689"
                           xFract="0.14369174"
                           y3="2.86113"
                           yFract="0.63791604"
                           z3="5.51964"
                           zFract="0.24858296"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6734"
                           xFract="0.64163626"
                           y3="0.61712"
                           yFract="0.13759275"
                           z3="5.48327"
                           zFract="0.24690364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93773"
                           xFract="0.63601584"
                           y3="2.86858"
                           yFract="0.63957709"
                           z3="5.69464"
                           zFract="0.24946122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24675"
                           xFract="0.29077305"
                           y3="1.29287"
                           yFract="0.28825762"
                           z3="7.55962"
                           zFract="0.34779073"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51819"
                           xFract="0.2888384"
                           y3="3.52352"
                           yFract="0.78560217"
                           z3="8.23887"
                           zFract="0.3724229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86302"
                           xFract="0.79639083"
                           y3="1.29452"
                           yFract="0.2886255"
                           z3="7.69591"
                           zFract="0.34666471"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14471"
                           xFract="0.79699645"
                           y3="3.52014"
                           yFract="0.78484857"
                           z3="7.85625"
                           zFract="0.34680931"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34993"
                           xFract="0.28079475"
                           y3="3.30305"
                           yFract="0.73644629"
                           z3="10.53114"
                           zFract="0.48135622"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07452"
                           xFract="0.95103069"
                           y3="2.01104"
                           yFract="0.44838042"
                           z3="8.68147"
                           zFract="0.388441"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.23569"
                           xFract="0.91705347"
                           y3="4.33825"
                           yFract="0.96725394"
                           z3="8.86177"
                           zFract="0.3897048"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.52018"
                           xFract="0.4728101"
                           y3="1.87051"
                           yFract="0.41704793"
                           z3="8.48044"
                           zFract="0.38656779"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.93204"
                           xFract="0.47452306"
                           y3="4.31275"
                           yFract="0.96156848"
                           z3="8.65789"
                           zFract="0.38678174"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08402"
                           xFract="0.14344057"
                           y3="0.59545"
                           yFract="0.13276122"
                           z3="5.35993"
                           zFract="0.24859608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38261"
                           xFract="0.14281543"
                           y3="2.86157"
                           yFract="0.63801414"
                           z3="5.51784"
                           zFract="0.24850971"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67158"
                           xFract="0.64124331"
                           y3="0.61749"
                           yFract="0.13767525"
                           z3="5.48018"
                           zFract="0.24676258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94327"
                           xFract="0.6372557"
                           y3="2.86706"
                           yFract="0.63923819"
                           z3="5.68387"
                           zFract="0.24893997"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25153"
                           xFract="0.29144061"
                           y3="1.29518"
                           yFract="0.28877265"
                           z3="7.54996"
                           zFract="0.34731761"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50963"
                           xFract="0.28717907"
                           y3="3.52356"
                           yFract="0.78561109"
                           z3="8.25269"
                           zFract="0.37309914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86573"
                           xFract="0.79709134"
                           y3="1.29293"
                           yFract="0.28827099"
                           z3="7.69818"
                           zFract="0.34676658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14591"
                           xFract="0.7972551"
                           y3="3.5199"
                           yFract="0.78479506"
                           z3="7.86033"
                           zFract="0.34699862"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34918"
                           xFract="0.28065419"
                           y3="3.30301"
                           yFract="0.73643738"
                           z3="10.55011"
                           zFract="0.48225288"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07807"
                           xFract="0.95165481"
                           y3="2.0116"
                           yFract="0.44850528"
                           z3="8.66918"
                           zFract="0.38785035"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.23842"
                           xFract="0.91789668"
                           y3="4.33541"
                           yFract="0.96662074"
                           z3="8.86425"
                           zFract="0.3898186"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.51232"
                           xFract="0.47183252"
                           y3="1.86563"
                           yFract="0.41595989"
                           z3="8.49243"
                           zFract="0.38716395"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.92535"
                           xFract="0.47275212"
                           y3="4.31705"
                           yFract="0.9625272"
                           z3="8.67676"
                           zFract="0.38768357"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08141"
                           xFract="0.14257392"
                           y3="0.59871"
                           yFract="0.13348807"
                           z3="5.35083"
                           zFract="0.24816911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37854"
                           xFract="0.14198304"
                           y3="2.86198"
                           yFract="0.63810556"
                           z3="5.51614"
                           zFract="0.24844061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66986"
                           xFract="0.6408708"
                           y3="0.61785"
                           yFract="0.13775551"
                           z3="5.47724"
                           zFract="0.24662832"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94852"
                           xFract="0.6384306"
                           y3="2.86562"
                           yFract="0.63891713"
                           z3="5.67363"
                           zFract="0.24844442"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25608"
                           xFract="0.29207481"
                           y3="1.29739"
                           yFract="0.28926539"
                           z3="7.54079"
                           zFract="0.34686843"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5015"
                           xFract="0.28560286"
                           y3="3.5236"
                           yFract="0.78562001"
                           z3="8.26582"
                           zFract="0.37374161"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86831"
                           xFract="0.79775784"
                           y3="1.29142"
                           yFract="0.28793433"
                           z3="7.70034"
                           zFract="0.3468635"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14706"
                           xFract="0.79750186"
                           y3="3.51968"
                           yFract="0.784746"
                           z3="7.86421"
                           zFract="0.34717861"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34847"
                           xFract="0.28052026"
                           y3="3.30298"
                           yFract="0.73643069"
                           z3="10.56813"
                           zFract="0.48310461"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08145"
                           xFract="0.95224829"
                           y3="2.01214"
                           yFract="0.44862568"
                           z3="8.65751"
                           zFract="0.38728946"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.24101"
                           xFract="0.91869616"
                           y3="4.33272"
                           yFract="0.96602098"
                           z3="8.8666"
                           zFract="0.38992642"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50486"
                           xFract="0.47090561"
                           y3="1.86099"
                           yFract="0.41492535"
                           z3="8.50382"
                           zFract="0.38773026"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.9190"
                           xFract="0.47107024"
                           y3="4.32114"
                           yFract="0.96343911"
                           z3="8.69468"
                           zFract="0.38853999"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07897"
                           xFract="0.14236541"
                           y3="0.59634"
                           yFract="0.13295965"
                           z3="5.34855"
                           zFract="0.24807261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37993"
                           xFract="0.1418164"
                           y3="2.8659"
                           yFract="0.63897956"
                           z3="5.51757"
                           zFract="0.24849748"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66874"
                           xFract="0.64058431"
                           y3="0.61848"
                           yFract="0.13789598"
                           z3="5.47965"
                           zFract="0.24674413"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94632"
                           xFract="0.63795197"
                           y3="2.8661"
                           yFract="0.63902415"
                           z3="5.67087"
                           zFract="0.24831983"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25895"
                           xFract="0.29335713"
                           y3="1.29084"
                           yFract="0.28780501"
                           z3="7.53046"
                           zFract="0.34638403"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50521"
                           xFract="0.28719195"
                           y3="3.51575"
                           yFract="0.78386977"
                           z3="8.29414"
                           zFract="0.37507929"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86001"
                           xFract="0.79628315"
                           y3="1.29025"
                           yFract="0.28767346"
                           z3="7.69839"
                           zFract="0.34679746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13846"
                           xFract="0.79458534"
                           y3="3.53097"
                           yFract="0.78726322"
                           z3="7.86594"
                           zFract="0.34726614"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34845"
                           xFract="0.28042643"
                           y3="3.30379"
                           yFract="0.73661128"
                           z3="10.58538"
                           zFract="0.48391664"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0888"
                           xFract="0.95391582"
                           y3="2.00992"
                           yFract="0.44813071"
                           z3="8.64688"
                           zFract="0.38677076"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.24392"
                           xFract="0.91945422"
                           y3="4.33096"
                           yFract="0.96562857"
                           z3="8.87062"
                           zFract="0.3901105"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50046"
                           xFract="0.46996167"
                           y3="1.86183"
                           yFract="0.41511264"
                           z3="8.51947"
                           zFract="0.38847944"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.90777"
                           xFract="0.4685904"
                           y3="4.32392"
                           yFract="0.96405893"
                           z3="8.7130"
                           zFract="0.38943153"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07734"
                           xFract="0.14222688"
                           y3="0.59475"
                           yFract="0.13260515"
                           z3="5.34704"
                           zFract="0.24800877"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38086"
                           xFract="0.14170633"
                           y3="2.86851"
                           yFract="0.63956148"
                           z3="5.51852"
                           zFract="0.24853523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66799"
                           xFract="0.64039155"
                           y3="0.61891"
                           yFract="0.13799185"
                           z3="5.48126"
                           zFract="0.24682149"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94484"
                           xFract="0.63762919"
                           y3="2.86643"
                           yFract="0.63909773"
                           z3="5.66903"
                           zFract="0.24823679"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26087"
                           xFract="0.29421477"
                           y3="1.28646"
                           yFract="0.28682845"
                           z3="7.52357"
                           zFract="0.34606095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5077"
                           xFract="0.2882553"
                           y3="3.51051"
                           yFract="0.78270147"
                           z3="8.31306"
                           zFract="0.37597292"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85447"
                           xFract="0.79529873"
                           y3="1.28947"
                           yFract="0.28749955"
                           z3="7.69709"
                           zFract="0.34675345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13272"
                           xFract="0.79263711"
                           y3="3.53852"
                           yFract="0.78894656"
                           z3="7.86711"
                           zFract="0.34732526"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34843"
                           xFract="0.28036259"
                           y3="3.30433"
                           yFract="0.73673168"
                           z3="10.5969"
                           zFract="0.48445896"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09371"
                           xFract="0.95503055"
                           y3="2.00843"
                           yFract="0.4477985"
                           z3="8.63978"
                           zFract="0.38642432"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.24586"
                           xFract="0.91995922"
                           y3="4.32979"
                           yFract="0.9653677"
                           z3="8.87331"
                           zFract="0.39023369"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.49751"
                           xFract="0.46933027"
                           y3="1.86238"
                           yFract="0.41523527"
                           z3="8.52992"
                           zFract="0.38897975"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.90028"
                           xFract="0.46693579"
                           y3="4.32578"
                           yFract="0.96447364"
                           z3="8.72524"
                           zFract="0.39002715"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07737"
                           xFract="0.14238927"
                           y3="0.59334"
                           yFract="0.13229077"
                           z3="5.35439"
                           zFract="0.24835759"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38117"
                           xFract="0.14160633"
                           y3="2.86995"
                           yFract="0.63988254"
                           z3="5.52406"
                           zFract="0.24879314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66758"
                           xFract="0.64024232"
                           y3="0.61954"
                           yFract="0.13813231"
                           z3="5.4802"
                           zFract="0.24677164"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94014"
                           xFract="0.63660393"
                           y3="2.86748"
                           yFract="0.63933184"
                           z3="5.67951"
                           zFract="0.24874273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25239"
                           xFract="0.29252536"
                           y3="1.28691"
                           yFract="0.28692878"
                           z3="7.52818"
                           zFract="0.34630202"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50874"
                           xFract="0.28915828"
                           y3="3.50419"
                           yFract="0.78129236"
                           z3="8.3398"
                           zFract="0.37724126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85148"
                           xFract="0.7943464"
                           y3="1.29284"
                           yFract="0.28825093"
                           z3="7.69931"
                           zFract="0.34686112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1260"
                           xFract="0.79168001"
                           y3="3.53544"
                           yFract="0.78825985"
                           z3="7.87091"
                           zFract="0.34752896"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34758"
                           xFract="0.28007054"
                           y3="3.30548"
                           yFract="0.73698809"
                           z3="10.61326"
                           zFract="0.48523086"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09875"
                           xFract="0.9561593"
                           y3="2.00704"
                           yFract="0.44748858"
                           z3="8.6268"
                           zFract="0.38580009"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.24539"
                           xFract="0.91976284"
                           y3="4.33074"
                           yFract="0.96557952"
                           z3="8.87484"
                           zFract="0.3903056"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.49473"
                           xFract="0.46947473"
                           y3="1.85624"
                           yFract="0.4138663"
                           z3="8.53836"
                           zFract="0.38939597"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.89829"
                           xFract="0.46587914"
                           y3="4.33183"
                           yFract="0.96582254"
                           z3="8.73608"
                           zFract="0.39053389"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07738"
                           xFract="0.14248672"
                           y3="0.59248"
                           yFract="0.13209903"
                           z3="5.35886"
                           zFract="0.24856975"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38135"
                           xFract="0.14154451"
                           y3="2.87082"
                           yFract="0.64007652"
                           z3="5.52743"
                           zFract="0.24895006"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66733"
                           xFract="0.64015067"
                           y3="0.61993"
                           yFract="0.13821927"
                           z3="5.47955"
                           zFract="0.24674106"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93729"
                           xFract="0.63598186"
                           y3="2.86812"
                           yFract="0.63947453"
                           z3="5.68588"
                           zFract="0.24905023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24724"
                           xFract="0.29149862"
                           y3="1.28719"
                           yFract="0.28699121"
                           z3="7.53098"
                           zFract="0.34644844"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50938"
                           xFract="0.28970849"
                           y3="3.50035"
                           yFract="0.7804362"
                           z3="8.35605"
                           zFract="0.37801201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84967"
                           xFract="0.7937688"
                           y3="1.29489"
                           yFract="0.28870799"
                           z3="7.70066"
                           zFract="0.34692657"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12192"
                           xFract="0.79109891"
                           y3="3.53357"
                           yFract="0.78784291"
                           z3="7.87323"
                           zFract="0.34765324"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34707"
                           xFract="0.2798942"
                           y3="3.30618"
                           yFract="0.73714416"
                           z3="10.6232"
                           zFract="0.48569983"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.10181"
                           xFract="0.95684529"
                           y3="2.00619"
                           yFract="0.44729907"
                           z3="8.61891"
                           zFract="0.38542067"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.24511"
                           xFract="0.9196443"
                           y3="4.33132"
                           yFract="0.96570883"
                           z3="8.87577"
                           zFract="0.39034929"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.49304"
                           xFract="0.46956227"
                           y3="1.85251"
                           yFract="0.41303466"
                           z3="8.54349"
                           zFract="0.38964895"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.89708"
                           xFract="0.4652365"
                           y3="4.33551"
                           yFract="0.96664303"
                           z3="8.74266"
                           zFract="0.39084148"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07761"
                           xFract="0.14242457"
                           y3="0.59344"
                           yFract="0.13231307"
                           z3="5.36467"
                           zFract="0.24884143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37919"
                           xFract="0.14117578"
                           y3="2.87038"
                           yFract="0.63997842"
                           z3="5.53199"
                           zFract="0.24917203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66651"
                           xFract="0.63996438"
                           y3="0.62018"
                           yFract="0.13827501"
                           z3="5.48008"
                           zFract="0.246768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93436"
                           xFract="0.6353099"
                           y3="2.86907"
                           yFract="0.63968634"
                           z3="5.69408"
                           zFract="0.24944372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24821"
                           xFract="0.29184164"
                           y3="1.28579"
                           yFract="0.28667906"
                           z3="7.53638"
                           zFract="0.34670258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50551"
                           xFract="0.28912357"
                           y3="3.49888"
                           yFract="0.78010845"
                           z3="8.37694"
                           zFract="0.37901058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8435"
                           xFract="0.79293358"
                           y3="1.29167"
                           yFract="0.28799006"
                           z3="7.70311"
                           zFract="0.34706527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12084"
                           xFract="0.79051473"
                           y3="3.53695"
                           yFract="0.78859651"
                           z3="7.87716"
                           zFract="0.34783601"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34565"
                           xFract="0.27962189"
                           y3="3.30616"
                           yFract="0.7371397"
                           z3="10.64205"
                           zFract="0.48659273"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.10071"
                           xFract="0.95663263"
                           y3="2.00619"
                           yFract="0.44729907"
                           z3="8.61562"
                           zFract="0.38526872"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.24318"
                           xFract="0.91917455"
                           y3="4.33219"
                           yFract="0.96590281"
                           z3="8.87439"
                           zFract="0.39028834"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.49002"
                           xFract="0.46992356"
                           y3="1.8440"
                           yFract="0.41113727"
                           z3="8.54799"
                           zFract="0.38988405"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.89904"
                           xFract="0.46506567"
                           y3="4.34046"
                           yFract="0.96774668"
                           z3="8.74922"
                           zFract="0.39113685"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07779"
                           xFract="0.14237496"
                           y3="0.5942"
                           yFract="0.13248252"
                           z3="5.3693"
                           zFract="0.24905794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37747"
                           xFract="0.14088102"
                           y3="2.87004"
                           yFract="0.63990261"
                           z3="5.53562"
                           zFract="0.24934871"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66586"
                           xFract="0.63981539"
                           y3="0.62039"
                           yFract="0.13832183"
                           z3="5.4805"
                           zFract="0.24678933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93203"
                           xFract="0.63477504"
                           y3="2.86983"
                           yFract="0.63985579"
                           z3="5.7006"
                           zFract="0.24975659"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24899"
                           xFract="0.29211682"
                           y3="1.28467"
                           yFract="0.28642935"
                           z3="7.54068"
                           zFract="0.34690495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50243"
                           xFract="0.28865694"
                           y3="3.49772"
                           yFract="0.77984981"
                           z3="8.39356"
                           zFract="0.37980503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8386"
                           xFract="0.7922717"
                           y3="1.2891"
                           yFract="0.28741706"
                           z3="7.70507"
                           zFract="0.34717612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11998"
                           xFract="0.79005082"
                           y3="3.53963"
                           yFract="0.78919405"
                           z3="7.88028"
                           zFract="0.34798113"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34452"
                           xFract="0.27940343"
                           y3="3.30616"
                           yFract="0.7371397"
                           z3="10.65704"
                           zFract="0.48730277"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09984"
                           xFract="0.95646554"
                           y3="2.00618"
                           yFract="0.44729684"
                           z3="8.6130"
                           zFract="0.38514772"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.24165"
                           xFract="0.91880323"
                           y3="4.33287"
                           yFract="0.96605442"
                           z3="8.8733"
                           zFract="0.39024022"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48762"
                           xFract="0.47021035"
                           y3="1.83724"
                           yFract="0.40963007"
                           z3="8.55157"
                           zFract="0.39007106"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.9006"
                           xFract="0.46493079"
                           y3="4.34439"
                           yFract="0.96862291"
                           z3="8.75443"
                           zFract="0.39137144"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <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="1.07658"
                           xFract="0.14186559"
                           y3="0.59668"
                           yFract="0.13303546"
                           z3="5.36887"
                           zFract="0.24903702"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37451"
                           xFract="0.14042427"
                           y3="2.8690"
                           yFract="0.63967073"
                           z3="5.53534"
                           zFract="0.24934579"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66512"
                           xFract="0.6396901"
                           y3="0.62023"
                           yFract="0.13828616"
                           z3="5.48169"
                           zFract="0.24684784"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93236"
                           xFract="0.63480996"
                           y3="2.87009"
                           yFract="0.63991376"
                           z3="5.69981"
                           zFract="0.24971796"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2512"
                           xFract="0.29254852"
                           y3="1.28463"
                           yFract="0.28642043"
                           z3="7.54087"
                           zFract="0.34690759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50143"
                           xFract="0.28844807"
                           y3="3.49786"
                           yFract="0.77988103"
                           z3="8.40632"
                           zFract="0.38040931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84035"
                           xFract="0.7926389"
                           y3="1.28884"
                           yFract="0.28735909"
                           z3="7.70561"
                           zFract="0.34719696"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12034"
                           xFract="0.79013041"
                           y3="3.53954"
                           yFract="0.78917398"
                           z3="7.88099"
                           zFract="0.34801371"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34382"
                           xFract="0.2792781"
                           y3="3.30607"
                           yFract="0.73711963"
                           z3="10.66807"
                           zFract="0.487825"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09246"
                           xFract="0.95489328"
                           y3="2.00749"
                           yFract="0.44758892"
                           z3="8.61886"
                           zFract="0.38544312"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.23994"
                           xFract="0.91861035"
                           y3="4.33163"
                           yFract="0.96577795"
                           z3="8.87567"
                           zFract="0.39035897"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48604"
                           xFract="0.47004594"
                           y3="1.83597"
                           yFract="0.40934691"
                           z3="8.55517"
                           zFract="0.39024748"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.90094"
                           xFract="0.46525418"
                           y3="4.34207"
                           yFract="0.96810565"
                           z3="8.75708"
                           zFract="0.39149928"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07295"
                           xFract="0.14033973"
                           y3="0.6041"
                           yFract="0.13468982"
                           z3="5.36758"
                           zFract="0.24897427"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36562"
                           xFract="0.13905098"
                           y3="2.86589"
                           yFract="0.63897733"
                           z3="5.53449"
                           zFract="0.24933656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6629"
                           xFract="0.63931533"
                           y3="0.61974"
                           yFract="0.1381769"
                           z3="5.48526"
                           zFract="0.24702339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93334"
                           xFract="0.63491279"
                           y3="2.87087"
                           yFract="0.64008767"
                           z3="5.69743"
                           zFract="0.24960161"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25784"
                           xFract="0.29384555"
                           y3="1.28451"
                           yFract="0.28639368"
                           z3="7.54143"
                           zFract="0.34691504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49843"
                           xFract="0.2878181"
                           y3="3.49831"
                           yFract="0.77998136"
                           z3="8.44461"
                           zFract="0.38222258"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84562"
                           xFract="0.79374437"
                           y3="1.28806"
                           yFract="0.28718518"
                           z3="7.70722"
                           zFract="0.34725897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12145"
                           xFract="0.79037388"
                           y3="3.53928"
                           yFract="0.78911601"
                           z3="7.8831"
                           zFract="0.34811043"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34172"
                           xFract="0.27889987"
                           y3="3.30582"
                           yFract="0.73706389"
                           z3="10.70117"
                           zFract="0.48939213"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07033"
                           xFract="0.95017844"
                           y3="2.01142"
                           yFract="0.44846515"
                           z3="8.63644"
                           zFract="0.38632931"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.23481"
                           xFract="0.91803395"
                           y3="4.32789"
                           yFract="0.96494408"
                           z3="8.88277"
                           zFract="0.39071478"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48127"
                           xFract="0.46954912"
                           y3="1.83214"
                           yFract="0.40849297"
                           z3="8.56596"
                           zFract="0.39077638"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.90197"
                           xFract="0.4662263"
                           y3="4.33511"
                           yFract="0.96655385"
                           z3="8.76504"
                           zFract="0.39188324"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07201"
                           xFract="0.14012912"
                           y3="0.60436"
                           yFract="0.13474779"
                           z3="5.36636"
                           zFract="0.24891903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36518"
                           xFract="0.13894814"
                           y3="2.86605"
                           yFract="0.639013"
                           z3="5.53354"
                           zFract="0.24929277"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66242"
                           xFract="0.63920032"
                           y3="0.61994"
                           yFract="0.1382215"
                           z3="5.48588"
                           zFract="0.24705367"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93215"
                           xFract="0.63461498"
                           y3="2.87148"
                           yFract="0.64022367"
                           z3="5.69587"
                           zFract="0.24953047"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25439"
                           xFract="0.29302197"
                           y3="1.28592"
                           yFract="0.28670805"
                           z3="7.54492"
                           zFract="0.34708719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49766"
                           xFract="0.28778918"
                           y3="3.49723"
                           yFract="0.77974056"
                           z3="8.45718"
                           zFract="0.38281927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8462"
                           xFract="0.79381097"
                           y3="1.28847"
                           yFract="0.28727659"
                           z3="7.70928"
                           zFract="0.34735374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1214"
                           xFract="0.79068963"
                           y3="3.53635"
                           yFract="0.78846274"
                           z3="7.88405"
                           zFract="0.34816026"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34103"
                           xFract="0.27875315"
                           y3="3.30594"
                           yFract="0.73709065"
                           z3="10.71006"
                           zFract="0.48981308"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06686"
                           xFract="0.94946538"
                           y3="2.0118"
                           yFract="0.44854987"
                           z3="8.64092"
                           zFract="0.38654991"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.23345"
                           xFract="0.91783433"
                           y3="4.32732"
                           yFract="0.96481699"
                           z3="8.88594"
                           zFract="0.39086912"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4813"
                           xFract="0.46954493"
                           y3="1.83223"
                           yFract="0.40851304"
                           z3="8.5687"
                           zFract="0.39090534"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.90277"
                           xFract="0.46655311"
                           y3="4.33356"
                           yFract="0.96620826"
                           z3="8.76671"
                           zFract="0.39196226"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0692"
                           xFract="0.13950146"
                           y3="0.60512"
                           yFract="0.13491724"
                           z3="5.3627"
                           zFract="0.2487533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36386"
                           xFract="0.13864075"
                           y3="2.86652"
                           yFract="0.63911779"
                           z3="5.53068"
                           zFract="0.24916095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66099"
                           xFract="0.63885722"
                           y3="0.62054"
                           yFract="0.13835527"
                           z3="5.48777"
                           zFract="0.24714591"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92857"
                           xFract="0.63371851"
                           y3="2.87332"
                           yFract="0.64063392"
                           z3="5.69119"
                           zFract="0.24931707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24402"
                           xFract="0.29054513"
                           y3="1.29017"
                           yFract="0.28765563"
                           z3="7.55539"
                           zFract="0.34760367"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49533"
                           xFract="0.28769635"
                           y3="3.49401"
                           yFract="0.77902263"
                           z3="8.49488"
                           zFract="0.38460891"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84795"
                           xFract="0.79401268"
                           y3="1.2897"
                           yFract="0.28755083"
                           z3="7.71544"
                           zFract="0.34763708"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12125"
                           xFract="0.79163798"
                           y3="3.52755"
                           yFract="0.7865007"
                           z3="7.88692"
                           zFract="0.34831071"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33897"
                           xFract="0.27831269"
                           y3="3.30632"
                           yFract="0.73717537"
                           z3="10.7367"
                           zFract="0.49107445"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05646"
                           xFract="0.94732815"
                           y3="2.01294"
                           yFract="0.44880405"
                           z3="8.65437"
                           zFract="0.38721218"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.22938"
                           xFract="0.9172385"
                           y3="4.3256"
                           yFract="0.9644335"
                           z3="8.89543"
                           zFract="0.39133119"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4814"
                           xFract="0.46953427"
                           y3="1.8325"
                           yFract="0.40857324"
                           z3="8.57693"
                           zFract="0.39129264"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.90516"
                           xFract="0.4675305"
                           y3="4.32892"
                           yFract="0.96517373"
                           z3="8.7717"
                           zFract="0.39219839"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06885"
                           xFract="0.13953931"
                           y3="0.60417"
                           yFract="0.13470543"
                           z3="5.36322"
                           zFract="0.24878042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36518"
                           xFract="0.13881598"
                           y3="2.86724"
                           yFract="0.63927832"
                           z3="5.53066"
                           zFract="0.24915499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65988"
                           xFract="0.63856599"
                           y3="0.62123"
                           yFract="0.13850911"
                           z3="5.49067"
                           zFract="0.24728469"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9266"
                           xFract="0.63333432"
                           y3="2.87335"
                           yFract="0.64064061"
                           z3="5.69137"
                           zFract="0.24933119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23936"
                           xFract="0.28976417"
                           y3="1.28909"
                           yFract="0.28741483"
                           z3="7.56232"
                           zFract="0.34794567"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49343"
                           xFract="0.28746563"
                           y3="3.49278"
                           yFract="0.77874839"
                           z3="8.50793"
                           zFract="0.38523175"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84119"
                           xFract="0.79303897"
                           y3="1.2867"
                           yFract="0.28688196"
                           z3="7.71772"
                           zFract="0.34776909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12034"
                           xFract="0.79132877"
                           y3="3.52875"
                           yFract="0.78676825"
                           z3="7.88807"
                           zFract="0.34836555"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33829"
                           xFract="0.27815457"
                           y3="3.30656"
                           yFract="0.73722888"
                           z3="10.74812"
                           zFract="0.49161446"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05849"
                           xFract="0.94787387"
                           y3="2.01156"
                           yFract="0.44849636"
                           z3="8.65952"
                           zFract="0.38745145"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2279"
                           xFract="0.91689907"
                           y3="4.32608"
                           yFract="0.96454053"
                           z3="8.89823"
                           zFract="0.39146668"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48255"
                           xFract="0.46980214"
                           y3="1.83209"
                           yFract="0.40848182"
                           z3="8.57793"
                           zFract="0.39133715"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.90715"
                           xFract="0.46783637"
                           y3="4.32963"
                           yFract="0.96533203"
                           z3="8.77145"
                           zFract="0.39217968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06848"
                           xFract="0.13957995"
                           y3="0.60316"
                           yFract="0.13448024"
                           z3="5.36376"
                           zFract="0.24880863"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36658"
                           xFract="0.13900223"
                           y3="2.8680"
                           yFract="0.63944777"
                           z3="5.53063"
                           zFract="0.24914827"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6587"
                           xFract="0.63825679"
                           y3="0.62196"
                           yFract="0.13867188"
                           z3="5.49376"
                           zFract="0.24743257"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92449"
                           xFract="0.63292195"
                           y3="2.87339"
                           yFract="0.64064953"
                           z3="5.69156"
                           zFract="0.24934617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2344"
                           xFract="0.28893298"
                           y3="1.28794"
                           yFract="0.28715843"
                           z3="7.5697"
                           zFract="0.34830986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49141"
                           xFract="0.2872206"
                           y3="3.49147"
                           yFract="0.77845632"
                           z3="8.52181"
                           zFract="0.38589421"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83399"
                           xFract="0.7920024"
                           y3="1.2835"
                           yFract="0.28616849"
                           z3="7.72014"
                           zFract="0.34790932"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11938"
                           xFract="0.79100102"
                           y3="3.53003"
                           yFract="0.78705364"
                           z3="7.8893"
                           zFract="0.34842418"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33756"
                           xFract="0.27798567"
                           y3="3.30681"
                           yFract="0.73728462"
                           z3="10.76027"
                           zFract="0.49218902"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06065"
                           xFract="0.94845583"
                           y3="2.01008"
                           yFract="0.44816638"
                           z3="8.6650"
                           zFract="0.38770607"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.22634"
                           xFract="0.91654194"
                           y3="4.32658"
                           yFract="0.964652"
                           z3="8.90121"
                           zFract="0.39161085"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48377"
                           xFract="0.47008576"
                           y3="1.83166"
                           yFract="0.40838595"
                           z3="8.57899"
                           zFract="0.39138433"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.90926"
                           xFract="0.46815878"
                           y3="4.3304"
                           yFract="0.96550371"
                           z3="8.77117"
                           zFract="0.3921591"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06843"
                           xFract="0.13949698"
                           y3="0.60382"
                           yFract="0.13462739"
                           z3="5.36761"
                           zFract="0.2489892"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36632"
                           xFract="0.13899084"
                           y3="2.86765"
                           yFract="0.63936974"
                           z3="5.53354"
                           zFract="0.24928681"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65689"
                           xFract="0.63790908"
                           y3="0.62194"
                           yFract="0.13866742"
                           z3="5.49612"
                           zFract="0.2475491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92551"
                           xFract="0.63329241"
                           y3="2.87183"
                           yFract="0.64030171"
                           z3="5.69499"
                           zFract="0.24950755"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23072"
                           xFract="0.2882915"
                           y3="1.28731"
                           yFract="0.28701796"
                           z3="7.57197"
                           zFract="0.34842856"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48934"
                           xFract="0.28673044"
                           y3="3.49228"
                           yFract="0.77863691"
                           z3="8.52941"
                           zFract="0.38625716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83353"
                           xFract="0.79188792"
                           y3="1.28373"
                           yFract="0.28621977"
                           z3="7.7210"
                           zFract="0.34795081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11781"
                           xFract="0.79088963"
                           y3="3.5283"
                           yFract="0.78666792"
                           z3="7.88946"
                           zFract="0.34843914"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33694"
                           xFract="0.27777363"
                           y3="3.30764"
                           yFract="0.73746968"
                           z3="10.76729"
                           zFract="0.49252041"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06322"
                           xFract="0.94914039"
                           y3="2.00839"
                           yFract="0.44778958"
                           z3="8.66526"
                           zFract="0.38771373"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.22535"
                           xFract="0.91638276"
                           y3="4.32629"
                           yFract="0.96458735"
                           z3="8.90374"
                           zFract="0.39173348"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48308"
                           xFract="0.46998235"
                           y3="1.83139"
                           yFract="0.40832575"
                           z3="8.57993"
                           zFract="0.39143109"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.90864"
                           xFract="0.46800448"
                           y3="4.33071"
                           yFract="0.96557283"
                           z3="8.77162"
                           zFract="0.39218159"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06839"
                           xFract="0.13943371"
                           y3="0.60432"
                           yFract="0.13473887"
                           z3="5.37052"
                           zFract="0.24912568"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36612"
                           xFract="0.13898216"
                           y3="2.86738"
                           yFract="0.63930954"
                           z3="5.53574"
                           zFract="0.24939157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65552"
                           xFract="0.63764644"
                           y3="0.62192"
                           yFract="0.13866296"
                           z3="5.49792"
                           zFract="0.24763795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92628"
                           xFract="0.63357232"
                           y3="2.87065"
                           yFract="0.64003862"
                           z3="5.69758"
                           zFract="0.24962942"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22794"
                           xFract="0.28780735"
                           y3="1.28683"
                           yFract="0.28691094"
                           z3="7.57369"
                           zFract="0.34851849"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48777"
                           xFract="0.28635917"
                           y3="3.49289"
                           yFract="0.77877292"
                           z3="8.53516"
                           zFract="0.38653178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83318"
                           xFract="0.79180138"
                           y3="1.2839"
                           yFract="0.28625767"
                           z3="7.72165"
                           zFract="0.34798218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11662"
                           xFract="0.79080506"
                           y3="3.52699"
                           yFract="0.78637584"
                           z3="7.88959"
                           zFract="0.34845089"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33647"
                           xFract="0.2776139"
                           y3="3.30826"
                           yFract="0.73760791"
                           z3="10.77262"
                           zFract="0.49277204"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06517"
                           xFract="0.94965954"
                           y3="2.00711"
                           yFract="0.44750419"
                           z3="8.66546"
                           zFract="0.38771967"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2246"
                           xFract="0.91626219"
                           y3="4.32607"
                           yFract="0.9645383"
                           z3="8.90565"
                           zFract="0.39182607"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48256"
                           xFract="0.46990403"
                           y3="1.83119"
                           yFract="0.40828116"
                           z3="8.58065"
                           zFract="0.39146687"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.90817"
                           xFract="0.46788696"
                           y3="4.33095"
                           yFract="0.96562634"
                           z3="8.77195"
                           zFract="0.3921981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06804"
                           xFract="0.13938937"
                           y3="0.60411"
                           yFract="0.13469205"
                           z3="5.3725"
                           zFract="0.2492204"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36589"
                           xFract="0.13895324"
                           y3="2.86724"
                           yFract="0.63927832"
                           z3="5.53848"
                           zFract="0.24952165"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65478"
                           xFract="0.63757668"
                           y3="0.62126"
                           yFract="0.1385158"
                           z3="5.49836"
                           zFract="0.24766194"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92747"
                           xFract="0.63392677"
                           y3="2.86953"
                           yFract="0.6397889"
                           z3="5.69919"
                           zFract="0.24970377"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23103"
                           xFract="0.28849359"
                           y3="1.28603"
                           yFract="0.28673257"
                           z3="7.57273"
                           zFract="0.34846564"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48604"
                           xFract="0.28602582"
                           y3="3.49288"
                           yFract="0.77877069"
                           z3="8.54005"
                           zFract="0.38676735"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83339"
                           xFract="0.79180088"
                           y3="1.28427"
                           yFract="0.28634016"
                           z3="7.72334"
                           zFract="0.34806064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11588"
                           xFract="0.79066089"
                           y3="3.5270"
                           yFract="0.78637807"
                           z3="7.89134"
                           zFract="0.34853552"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33605"
                           xFract="0.27738943"
                           y3="3.30955"
                           yFract="0.73789553"
                           z3="10.7751"
                           zFract="0.49288803"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06503"
                           xFract="0.94971132"
                           y3="2.0064"
                           yFract="0.44734589"
                           z3="8.66506"
                           zFract="0.3877024"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.22225"
                           xFract="0.9158423"
                           y3="4.32576"
                           yFract="0.96446918"
                           z3="8.90706"
                           zFract="0.39189985"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48058"
                           xFract="0.46949125"
                           y3="1.83146"
                           yFract="0.40834136"
                           z3="8.58116"
                           zFract="0.39149618"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.90618"
                           xFract="0.46762663"
                           y3="4.32983"
                           yFract="0.96537662"
                           z3="8.77363"
                           zFract="0.39228493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06756"
                           xFract="0.13932767"
                           y3="0.60383"
                           yFract="0.13462962"
                           z3="5.37519"
                           zFract="0.24934909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36556"
                           xFract="0.13891054"
                           y3="2.86705"
                           yFract="0.63923596"
                           z3="5.54221"
                           zFract="0.24969879"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65377"
                           xFract="0.63748248"
                           y3="0.62035"
                           yFract="0.13831291"
                           z3="5.49897"
                           zFract="0.24769513"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9291"
                           xFract="0.63441072"
                           y3="2.86801"
                           yFract="0.63945"
                           z3="5.70137"
                           zFract="0.24980439"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23525"
                           xFract="0.2894316"
                           y3="1.28493"
                           yFract="0.28648732"
                           z3="7.57143"
                           zFract="0.34839401"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4837"
                           xFract="0.28557454"
                           y3="3.49287"
                           yFract="0.77876846"
                           z3="8.54671"
                           zFract="0.38708814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83369"
                           xFract="0.79180335"
                           y3="1.28477"
                           yFract="0.28645164"
                           z3="7.72565"
                           zFract="0.34816786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11486"
                           xFract="0.79046147"
                           y3="3.52702"
                           yFract="0.78638253"
                           z3="7.89372"
                           zFract="0.34865065"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33546"
                           xFract="0.27708101"
                           y3="3.3113"
                           yFract="0.73828571"
                           z3="10.77849"
                           zFract="0.49304664"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06483"
                           xFract="0.94977928"
                           y3="2.00544"
                           yFract="0.44713185"
                           z3="8.66452"
                           zFract="0.38767912"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.21905"
                           xFract="0.91526918"
                           y3="4.32535"
                           yFract="0.96437776"
                           z3="8.90897"
                           zFract="0.39199982"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.47787"
                           xFract="0.46892624"
                           y3="1.83183"
                           yFract="0.40842385"
                           z3="8.58186"
                           zFract="0.39153639"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.90348"
                           xFract="0.46727345"
                           y3="4.32831"
                           yFract="0.96503772"
                           z3="8.77592"
                           zFract="0.39240323"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0673"
                           xFract="0.13947621"
                           y3="0.60204"
                           yFract="0.13423052"
                           z3="5.37504"
                           zFract="0.24934575"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36694"
                           xFract="0.13913069"
                           y3="2.86747"
                           yFract="0.63932961"
                           z3="5.54285"
                           zFract="0.24972428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65486"
                           xFract="0.63781427"
                           y3="0.61926"
                           yFract="0.13806988"
                           z3="5.49781"
                           zFract="0.24763911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92904"
                           xFract="0.63448463"
                           y3="2.86724"
                           yFract="0.63927832"
                           z3="5.70097"
                           zFract="0.24978699"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23578"
                           xFract="0.28964513"
                           y3="1.28393"
                           yFract="0.28626436"
                           z3="7.57029"
                           zFract="0.3483404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48086"
                           xFract="0.28496218"
                           y3="3.49344"
                           yFract="0.77889555"
                           z3="8.55097"
                           zFract="0.38729624"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83395"
                           xFract="0.79190692"
                           y3="1.28429"
                           yFract="0.28634462"
                           z3="7.72842"
                           zFract="0.34829851"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11387"
                           xFract="0.79033671"
                           y3="3.52642"
                           yFract="0.78624875"
                           z3="7.89714"
                           zFract="0.34881576"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33393"
                           xFract="0.27654532"
                           y3="3.31346"
                           yFract="0.7387673"
                           z3="10.78409"
                           zFract="0.49331149"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06562"
                           xFract="0.95006973"
                           y3="2.0042"
                           yFract="0.44685538"
                           z3="8.66338"
                           zFract="0.38762516"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.21585"
                           xFract="0.91461277"
                           y3="4.32569"
                           yFract="0.96445357"
                           z3="8.91121"
                           zFract="0.3921141"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.47637"
                           xFract="0.4686107"
                           y3="1.83206"
                           yFract="0.40847514"
                           z3="8.58355"
                           zFract="0.39162002"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.90135"
                           xFract="0.46696162"
                           y3="4.32741"
                           yFract="0.96483706"
                           z3="8.7786"
                           zFract="0.39253724"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06703"
                           xFract="0.13963836"
                           y3="0.60011"
                           yFract="0.13380021"
                           z3="5.37488"
                           zFract="0.24934221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36842"
                           xFract="0.13936573"
                           y3="2.86793"
                           yFract="0.63943217"
                           z3="5.54354"
                           zFract="0.24975178"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65602"
                           xFract="0.63816848"
                           y3="0.61809"
                           yFract="0.13780902"
                           z3="5.49657"
                           zFract="0.24757926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92897"
                           xFract="0.63456106"
                           y3="2.86643"
                           yFract="0.63909773"
                           z3="5.70053"
                           zFract="0.2497678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23634"
                           xFract="0.28987223"
                           y3="1.28286"
                           yFract="0.28602579"
                           z3="7.56906"
                           zFract="0.34828258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47781"
                           xFract="0.28430478"
                           y3="3.49405"
                           yFract="0.77903155"
                           z3="8.55555"
                           zFract="0.38751997"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83423"
                           xFract="0.79201881"
                           y3="1.28377"
                           yFract="0.28622869"
                           z3="7.73139"
                           zFract="0.34843861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1128"
                           xFract="0.79020204"
                           y3="3.52577"
                           yFract="0.78610383"
                           z3="7.90082"
                           zFract="0.34899344"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33228"
                           xFract="0.27596755"
                           y3="3.31579"
                           yFract="0.7392868"
                           z3="10.7901"
                           zFract="0.49359573"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06647"
                           xFract="0.95038177"
                           y3="2.00287"
                           yFract="0.44655884"
                           z3="8.66216"
                           zFract="0.38756741"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.21242"
                           xFract="0.91390856"
                           y3="4.32606"
                           yFract="0.96453607"
                           z3="8.91362"
                           zFract="0.39223701"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.47476"
                           xFract="0.46827167"
                           y3="1.83231"
                           yFract="0.40853088"
                           z3="8.58537"
                           zFract="0.39171006"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.89906"
                           xFract="0.46662552"
                           y3="4.32645"
                           yFract="0.96462302"
                           z3="8.78147"
                           zFract="0.39268077"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06782"
                           xFract="0.13984995"
                           y3="0.59958"
                           yFract="0.13368204"
                           z3="5.3742"
                           zFract="0.24930876"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36881"
                           xFract="0.13953886"
                           y3="2.86705"
                           yFract="0.63923596"
                           z3="5.54295"
                           zFract="0.2497243"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65735"
                           xFract="0.63853778"
                           y3="0.61708"
                           yFract="0.13758383"
                           z3="5.49675"
                           zFract="0.24758559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92964"
                           xFract="0.63478277"
                           y3="2.8656"
                           yFract="0.63891267"
                           z3="5.70027"
                           zFract="0.24975499"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23562"
                           xFract="0.28989852"
                           y3="1.28137"
                           yFract="0.28569358"
                           z3="7.56875"
                           zFract="0.34827252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47512"
                           xFract="0.28380472"
                           y3="3.49387"
                           yFract="0.77899142"
                           z3="8.56125"
                           zFract="0.38779678"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83187"
                           xFract="0.79163363"
                           y3="1.28313"
                           yFract="0.28608599"
                           z3="7.7322"
                           zFract="0.34848468"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11059"
                           xFract="0.78982587"
                           y3="3.52531"
                           yFract="0.78600127"
                           z3="7.90165"
                           zFract="0.34903972"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33058"
                           xFract="0.27537679"
                           y3="3.31815"
                           yFract="0.73981298"
                           z3="10.79507"
                           zFract="0.49383102"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06823"
                           xFract="0.95090528"
                           y3="2.00122"
                           yFract="0.44619096"
                           z3="8.6623"
                           zFract="0.38757169"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.20993"
                           xFract="0.91335609"
                           y3="4.3267"
                           yFract="0.96467876"
                           z3="8.91749"
                           zFract="0.3924256"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.47412"
                           xFract="0.46811462"
                           y3="1.83261"
                           yFract="0.40859776"
                           z3="8.58696"
                           zFract="0.39178637"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.89737"
                           xFract="0.46629102"
                           y3="4.32652"
                           yFract="0.96463863"
                           z3="8.78362"
                           zFract="0.3927869"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06942"
                           xFract="0.140277"
                           y3="0.59852"
                           yFract="0.1334457"
                           z3="5.37282"
                           zFract="0.24924084"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36959"
                           xFract="0.13988402"
                           y3="2.8653"
                           yFract="0.63884578"
                           z3="5.54178"
                           zFract="0.24966981"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66002"
                           xFract="0.63927942"
                           y3="0.61505"
                           yFract="0.13713123"
                           z3="5.4971"
                           zFract="0.24759778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93099"
                           xFract="0.63523035"
                           y3="2.86392"
                           yFract="0.6385381"
                           z3="5.69974"
                           zFract="0.24972891"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23415"
                           xFract="0.28994862"
                           y3="1.27836"
                           yFract="0.28502247"
                           z3="7.56812"
                           zFract="0.34825209"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46972"
                           xFract="0.28280072"
                           y3="3.49351"
                           yFract="0.77891116"
                           z3="8.57271"
                           zFract="0.3883533"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82712"
                           xFract="0.79085637"
                           y3="1.28186"
                           yFract="0.28580283"
                           z3="7.73382"
                           zFract="0.34857689"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10616"
                           xFract="0.7890716"
                           y3="3.52439"
                           yFract="0.78579614"
                           z3="7.90333"
                           zFract="0.34913325"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.32715"
                           xFract="0.27418723"
                           y3="3.32289"
                           yFract="0.74086981"
                           z3="10.80505"
                           zFract="0.49430356"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07176"
                           xFract="0.95195646"
                           y3="1.9979"
                           yFract="0.44545073"
                           z3="8.66259"
                           zFract="0.38758072"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.20492"
                           xFract="0.91224424"
                           y3="4.32799"
                           yFract="0.96496638"
                           z3="8.92527"
                           zFract="0.39280472"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.47283"
                           xFract="0.46780081"
                           y3="1.83319"
                           yFract="0.40872708"
                           z3="8.59014"
                           zFract="0.39193906"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.89397"
                           xFract="0.46561704"
                           y3="4.32667"
                           yFract="0.96467207"
                           z3="8.78793"
                           zFract="0.39299967"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07077"
                           xFract="0.14042138"
                           y3="0.59957"
                           yFract="0.13367981"
                           z3="5.37358"
                           zFract="0.24927103"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36846"
                           xFract="0.13993211"
                           y3="2.8629"
                           yFract="0.63831068"
                           z3="5.54247"
                           zFract="0.24970961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65949"
                           xFract="0.63921583"
                           y3="0.6147"
                           yFract="0.13705319"
                           z3="5.49905"
                           zFract="0.24769184"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93233"
                           xFract="0.63559048"
                           y3="2.86301"
                           yFract="0.63833521"
                           z3="5.70035"
                           zFract="0.24975533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23222"
                           xFract="0.28954551"
                           y3="1.27863"
                           yFract="0.28508267"
                           z3="7.56945"
                           zFract="0.34831992"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46724"
                           xFract="0.28226573"
                           y3="3.49401"
                           yFract="0.77902263"
                           z3="8.58015"
                           zFract="0.38871041"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.79085197"
                           y3="1.28136"
                           yFract="0.28569135"
                           z3="7.73363"
                           zFract="0.34856966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10597"
                           xFract="0.78919146"
                           y3="3.52298"
                           yFract="0.78548177"
                           z3="7.90315"
                           zFract="0.34912767"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.32468"
                           xFract="0.27351313"
                           y3="3.32466"
                           yFract="0.74126445"
                           z3="10.81011"
                           zFract="0.49454631"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0709"
                           xFract="0.95193569"
                           y3="1.99659"
                           yFract="0.44515866"
                           z3="8.66269"
                           zFract="0.38759011"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.20211"
                           xFract="0.91172208"
                           y3="4.3278"
                           yFract="0.96492402"
                           z3="8.92854"
                           zFract="0.39296733"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.47136"
                           xFract="0.46757548"
                           y3="1.83266"
                           yFract="0.40860891"
                           z3="8.59075"
                           zFract="0.39197295"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.8925"
                           xFract="0.46537172"
                           y3="4.32632"
                           yFract="0.96459404"
                           z3="8.78855"
                           zFract="0.39303373"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07109"
                           xFract="0.14045437"
                           y3="0.59983"
                           yFract="0.13373778"
                           z3="5.37377"
                           zFract="0.24927863"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36818"
                           xFract="0.13994239"
                           y3="2.86232"
                           yFract="0.63818136"
                           z3="5.54263"
                           zFract="0.24971893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65936"
                           xFract="0.63920069"
                           y3="0.61461"
                           yFract="0.13703312"
                           z3="5.49952"
                           zFract="0.24771452"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93265"
                           xFract="0.63567678"
                           y3="2.86279"
                           yFract="0.63828616"
                           z3="5.7005"
                           zFract="0.24976184"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23176"
                           xFract="0.28944991"
                           y3="1.27869"
                           yFract="0.28509605"
                           z3="7.56977"
                           zFract="0.34833623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46664"
                           xFract="0.28213641"
                           y3="3.49413"
                           yFract="0.77904939"
                           z3="8.58195"
                           zFract="0.38879681"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82673"
                           xFract="0.79084983"
                           y3="1.28124"
                           yFract="0.2856646"
                           z3="7.73358"
                           zFract="0.34856773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10593"
                           xFract="0.78922149"
                           y3="3.52264"
                           yFract="0.78540596"
                           z3="7.9031"
                           zFract="0.349126"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.32408"
                           xFract="0.27334938"
                           y3="3.32509"
                           yFract="0.74136032"
                           z3="10.81133"
                           zFract="0.49460484"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07069"
                           xFract="0.95192952"
                           y3="1.99628"
                           yFract="0.44508954"
                           z3="8.66272"
                           zFract="0.38759264"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.20143"
                           xFract="0.91159617"
                           y3="4.32775"
                           yFract="0.96491287"
                           z3="8.92933"
                           zFract="0.39300662"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4710"
                           xFract="0.46752032"
                           y3="1.83253"
                           yFract="0.40857993"
                           z3="8.5909"
                           zFract="0.39198128"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.89214"
                           xFract="0.465311"
                           y3="4.32624"
                           yFract="0.9645762"
                           z3="8.7887"
                           zFract="0.39304198"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07056"
                           xFract="0.14039966"
                           y3="0.5994"
                           yFract="0.13364191"
                           z3="5.3748"
                           zFract="0.24932944"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36808"
                           xFract="0.13995082"
                           y3="2.86207"
                           yFract="0.63812562"
                           z3="5.54335"
                           zFract="0.24975359"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65856"
                           xFract="0.63906935"
                           y3="0.6144"
                           yFract="0.1369863"
                           z3="5.50112"
                           zFract="0.24779262"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93248"
                           xFract="0.63566501"
                           y3="2.8626"
                           yFract="0.63824379"
                           z3="5.70066"
                           zFract="0.2497702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23186"
                           xFract="0.28948035"
                           y3="1.27859"
                           yFract="0.28507375"
                           z3="7.57243"
                           zFract="0.34846153"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46569"
                           xFract="0.28192609"
                           y3="3.49437"
                           yFract="0.7791029"
                           z3="8.58701"
                           zFract="0.38903773"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82604"
                           xFract="0.79084526"
                           y3="1.28008"
                           yFract="0.28540596"
                           z3="7.73395"
                           zFract="0.3485891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10647"
                           xFract="0.78925592"
                           y3="3.52327"
                           yFract="0.78554643"
                           z3="7.90374"
                           zFract="0.34915356"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3213"
                           xFract="0.27274529"
                           y3="3.32569"
                           yFract="0.7414941"
                           z3="10.81702"
                           zFract="0.49488014"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06688"
                           xFract="0.95119738"
                           y3="1.99624"
                           yFract="0.44508062"
                           z3="8.66395"
                           zFract="0.3876617"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.19889"
                           xFract="0.91115954"
                           y3="4.32726"
                           yFract="0.96480362"
                           z3="8.9302"
                           zFract="0.39305579"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46988"
                           xFract="0.4673571"
                           y3="1.83205"
                           yFract="0.40847291"
                           z3="8.59011"
                           zFract="0.39194806"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.89198"
                           xFract="0.46541112"
                           y3="4.32506"
                           yFract="0.96431311"
                           z3="8.7872"
                           zFract="0.39297369"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07043"
                           xFract="0.14038564"
                           y3="0.5993"
                           yFract="0.13361961"
                           z3="5.37505"
                           zFract="0.24934177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36805"
                           xFract="0.13995169"
                           y3="2.86201"
                           yFract="0.63811225"
                           z3="5.54353"
                           zFract="0.24976226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65837"
                           xFract="0.63903817"
                           y3="0.61435"
                           yFract="0.13697515"
                           z3="5.50151"
                           zFract="0.24781164"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93244"
                           xFract="0.63566283"
                           y3="2.86255"
                           yFract="0.63823264"
                           z3="5.7007"
                           zFract="0.24977228"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23188"
                           xFract="0.28948644"
                           y3="1.27857"
                           yFract="0.2850693"
                           z3="7.57309"
                           zFract="0.34849262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46546"
                           xFract="0.28187496"
                           y3="3.49443"
                           yFract="0.77911628"
                           z3="8.58825"
                           zFract="0.38909676"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82588"
                           xFract="0.79084543"
                           y3="1.2798"
                           yFract="0.28534354"
                           z3="7.73404"
                           zFract="0.34859428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1066"
                           xFract="0.78926439"
                           y3="3.52342"
                           yFract="0.78557987"
                           z3="7.90389"
                           zFract="0.34916001"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.32061"
                           xFract="0.27259523"
                           y3="3.32584"
                           yFract="0.74152754"
                           z3="10.81841"
                           zFract="0.49494742"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06595"
                           xFract="0.95101758"
                           y3="1.99624"
                           yFract="0.44508062"
                           z3="8.66425"
                           zFract="0.38767853"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.19827"
                           xFract="0.911053"
                           y3="4.32714"
                           yFract="0.96477686"
                           z3="8.93041"
                           zFract="0.39306768"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46961"
                           xFract="0.46731712"
                           y3="1.83194"
                           yFract="0.40844838"
                           z3="8.58992"
                           zFract="0.39194007"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.89195"
                           xFract="0.46543753"
                           y3="4.32477"
                           yFract="0.96424845"
                           z3="8.78684"
                           zFract="0.39295728"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06886"
                           xFract="0.14020539"
                           y3="0.59819"
                           yFract="0.13337213"
                           z3="5.3761"
                           zFract="0.24939766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36833"
                           xFract="0.13989032"
                           y3="2.86305"
                           yFract="0.63834412"
                           z3="5.5440"
                           zFract="0.24978188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65797"
                           xFract="0.63897195"
                           y3="0.61425"
                           yFract="0.13695286"
                           z3="5.50108"
                           zFract="0.24779269"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9315"
                           xFract="0.63547444"
                           y3="2.86261"
                           yFract="0.63824602"
                           z3="5.70068"
                           zFract="0.24977395"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22936"
                           xFract="0.28889707"
                           y3="1.27949"
                           yFract="0.28527442"
                           z3="7.57502"
                           zFract="0.34858936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46456"
                           xFract="0.28177538"
                           y3="3.49376"
                           yFract="0.77896689"
                           z3="8.59344"
                           zFract="0.38934518"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8259"
                           xFract="0.79083486"
                           y3="1.27993"
                           yFract="0.28537252"
                           z3="7.73483"
                           zFract="0.34863125"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1064"
                           xFract="0.78939565"
                           y3="3.52189"
                           yFract="0.78523875"
                           z3="7.90407"
                           zFract="0.34917163"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31862"
                           xFract="0.2721783"
                           y3="3.32613"
                           yFract="0.7415922"
                           z3="10.82103"
                           zFract="0.49507621"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06182"
                           xFract="0.95012806"
                           y3="1.99706"
                           yFract="0.44526345"
                           z3="8.66563"
                           zFract="0.38775414"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.19764"
                           xFract="0.91102339"
                           y3="4.32631"
                           yFract="0.96459181"
                           z3="8.93101"
                           zFract="0.39309917"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46968"
                           xFract="0.46723403"
                           y3="1.83281"
                           yFract="0.40864236"
                           z3="8.58988"
                           zFract="0.39193653"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.8922"
                           xFract="0.46568911"
                           y3="4.32294"
                           yFract="0.96384043"
                           z3="8.7857"
                           zFract="0.39290587"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <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="1.06889"
                           xFract="0.14020897"
                           y3="0.59821"
                           yFract="0.13337659"
                           z3="5.37608"
                           zFract="0.2493966"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36832"
                           xFract="0.1398906"
                           y3="2.86303"
                           yFract="0.63833967"
                           z3="5.5440"
                           zFract="0.24978194"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65798"
                           xFract="0.63897388"
                           y3="0.61425"
                           yFract="0.13695286"
                           z3="5.50109"
                           zFract="0.24779313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93152"
                           xFract="0.63547831"
                           y3="2.86261"
                           yFract="0.63824602"
                           z3="5.70068"
                           zFract="0.24977389"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2294"
                           xFract="0.28890592"
                           y3="1.27948"
                           yFract="0.28527219"
                           z3="7.57499"
                           zFract="0.34858784"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46457"
                           xFract="0.2817762"
                           y3="3.49377"
                           yFract="0.77896912"
                           z3="8.59336"
                           zFract="0.38934136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8259"
                           xFract="0.79083486"
                           y3="1.27993"
                           yFract="0.28537252"
                           z3="7.73482"
                           zFract="0.34863078"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1064"
                           xFract="0.78939343"
                           y3="3.52191"
                           yFract="0.7852432"
                           z3="7.90406"
                           zFract="0.34917112"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31865"
                           xFract="0.2721841"
                           y3="3.32613"
                           yFract="0.7415922"
                           z3="10.82099"
                           zFract="0.49507424"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06188"
                           xFract="0.95014188"
                           y3="1.99704"
                           yFract="0.44525899"
                           z3="8.66561"
                           zFract="0.38775306"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.19765"
                           xFract="0.91102421"
                           y3="4.32632"
                           yFract="0.96459404"
                           z3="8.9310"
                           zFract="0.39309866"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46968"
                           xFract="0.46723514"
                           y3="1.8328"
                           yFract="0.40864013"
                           z3="8.58989"
                           zFract="0.39193701"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.89219"
                           xFract="0.46568384"
                           y3="4.32297"
                           yFract="0.96384712"
                           z3="8.78572"
                           zFract="0.39290679"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0683"
                           xFract="0.14009046"
                           y3="0.59825"
                           yFract="0.13338551"
                           z3="5.37669"
                           zFract="0.249427"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36779"
                           xFract="0.13977481"
                           y3="2.86315"
                           yFract="0.63836642"
                           z3="5.54414"
                           zFract="0.24978987"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65706"
                           xFract="0.63877603"
                           y3="0.61443"
                           yFract="0.13699299"
                           z3="5.50071"
                           zFract="0.24777757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93111"
                           xFract="0.63541348"
                           y3="2.86248"
                           yFract="0.63821704"
                           z3="5.70047"
                           zFract="0.24976539"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22767"
                           xFract="0.2885759"
                           y3="1.27944"
                           yFract="0.28526327"
                           z3="7.57577"
                           zFract="0.34862968"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46429"
                           xFract="0.28171763"
                           y3="3.49381"
                           yFract="0.77897804"
                           z3="8.59514"
                           zFract="0.38942603"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82393"
                           xFract="0.79053174"
                           y3="1.27923"
                           yFract="0.28521645"
                           z3="7.73467"
                           zFract="0.34863056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1057"
                           xFract="0.78926255"
                           y3="3.52187"
                           yFract="0.78523429"
                           z3="7.90332"
                           zFract="0.34913832"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31748"
                           xFract="0.27191459"
                           y3="3.32652"
                           yFract="0.74167915"
                           z3="10.82302"
                           zFract="0.49517268"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0598"
                           xFract="0.94966868"
                           y3="1.99768"
                           yFract="0.44540168"
                           z3="8.66776"
                           zFract="0.38785936"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.19807"
                           xFract="0.91115539"
                           y3="4.32587"
                           yFract="0.9644937"
                           z3="8.93095"
                           zFract="0.39309584"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46998"
                           xFract="0.46726315"
                           y3="1.83307"
                           yFract="0.40870032"
                           z3="8.59023"
                           zFract="0.39195173"/>
                     <atom elementType="H"
                           id="a21"
                           x3="4.89249"
                           xFract="0.46583958"
                           y3="4.32209"
                           yFract="0.96365092"
                           z3="8.78523"
                           zFract="0.39288429"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4ClCu16">
                     <atomArray count="4 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="21">0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="21">0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="21">0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="21">0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-36.16822482</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-36.11897901</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-36.15180955</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.9808</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3144804E-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="1.0683"
                        xFract="0.14009046"
                        y3="0.59825"
                        yFract="0.13338551"
                        z3="5.37669"
                        zFract="0.249427"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36779"
                        xFract="0.13977481"
                        y3="2.86315"
                        yFract="0.63836642"
                        z3="5.54414"
                        zFract="0.24978987"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65706"
                        xFract="0.63877603"
                        y3="0.61443"
                        yFract="0.13699299"
                        z3="5.50071"
                        zFract="0.24777757"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93111"
                        xFract="0.63541348"
                        y3="2.86248"
                        yFract="0.63821704"
                        z3="5.70047"
                        zFract="0.24976539"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22767"
                        xFract="0.2885759"
                        y3="1.27944"
                        yFract="0.28526327"
                        z3="7.57577"
                        zFract="0.34862968"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.46429"
                        xFract="0.28171763"
                        y3="3.49381"
                        yFract="0.77897804"
                        z3="8.59514"
                        zFract="0.38942603"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82393"
                        xFract="0.79053174"
                        y3="1.27923"
                        yFract="0.28521645"
                        z3="7.73467"
                        zFract="0.34863056"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.1057"
                        xFract="0.78926255"
                        y3="3.52187"
                        yFract="0.78523429"
                        z3="7.90332"
                        zFract="0.34913832"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.31748"
                        xFract="0.27191459"
                        y3="3.32652"
                        yFract="0.74167915"
                        z3="10.82302"
                        zFract="0.49517268"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.0598"
                        xFract="0.94966868"
                        y3="1.99768"
                        yFract="0.44540168"
                        z3="8.66776"
                        zFract="0.38785936"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.19807"
                        xFract="0.91115539"
                        y3="4.32587"
                        yFract="0.9644937"
                        z3="8.93095"
                        zFract="0.39309584"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.46998"
                        xFract="0.46726315"
                        y3="1.83307"
                        yFract="0.40870032"
                        z3="8.59023"
                        zFract="0.39195173"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.89249"
                        xFract="0.46583958"
                        y3="4.32209"
                        yFract="0.96365092"
                        z3="8.78523"
                        zFract="0.39288429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" 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 a4" order="S"/>
                  <bond atomRefs2="a3 a7" 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 a8" order="S"/>
                  <bond atomRefs2="a6 a12" 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 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="H4ClCu16">
                  <atomArray count="4 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
