<?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">2025-09-02T09:40:58.000</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"/>
               </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 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 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H3ClCu16">
                  <atomArray count="3 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"/>
               </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 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 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H3ClCu16">
                  <atomArray count="3 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">186.0000</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 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <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>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.06473"
                           xFract="0.13967904"
                           y3="0.59574"
                           yFract="0.13282588"
                           z3="5.36538"
                           zFract="0.24890823"/>
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                           id="a10"
                           x3="2.36163"
                           xFract="0.13986001"
                           y3="2.85166"
                           yFract="0.63580462"
                           z3="5.52557"
                           zFract="0.24895126"/>
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                           id="a11"
                           x3="3.64907"
                           xFract="0.63872289"
                           y3="0.6010"
                           yFract="0.13399864"
                           z3="5.54994"
                           zFract="0.25014423"/>
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                           id="a12"
                           x3="4.92991"
                           xFract="0.63630544"
                           y3="2.85236"
                           yFract="0.63596069"
                           z3="5.68262"
                           zFract="0.24894414"/>
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                           id="a13"
                           x3="2.27241"
                           xFract="0.30043736"
                           y3="1.25052"
                           yFract="0.27881528"
                           z3="7.54851"
                           zFract="0.34726358"/>
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                           id="a14"
                           x3="3.5164"
                           xFract="0.28940417"
                           y3="3.51531"
                           yFract="0.78377167"
                           z3="7.7546"
                           zFract="0.34960864"/>
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                           id="a15"
                           x3="4.77463"
                           xFract="0.78422809"
                           y3="1.25017"
                           yFract="0.27873725"
                           z3="7.69768"
                           zFract="0.34707729"/>
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                           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"/>
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                           id="a18"
                           x3="6.20406"
                           xFract="0.97796037"
                           y3="1.99406"
                           yFract="0.44459457"
                           z3="8.65572"
                           zFract="0.38688146"/>
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                           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"/>
                  </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 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 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0656"
                           xFract="0.13990499"
                           y3="0.59522"
                           yFract="0.13270994"
                           z3="5.36431"
                           zFract="0.24885613"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36177"
                           xFract="0.1399004"
                           y3="2.85154"
                           yFract="0.63577786"
                           z3="5.52256"
                           zFract="0.24880914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64846"
                           xFract="0.63860496"
                           y3="0.6010"
                           yFract="0.13399864"
                           z3="5.54618"
                           zFract="0.2499687"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92982"
                           xFract="0.63620363"
                           y3="2.85312"
                           yFract="0.63613014"
                           z3="5.68191"
                           zFract="0.24890965"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27232"
                           xFract="0.30027558"
                           y3="1.25182"
                           yFract="0.27910513"
                           z3="7.54969"
                           zFract="0.34731731"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52706"
                           xFract="0.29195373"
                           y3="3.51091"
                           yFract="0.78279065"
                           z3="7.74257"
                           zFract="0.34901802"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77753"
                           xFract="0.7842723"
                           y3="1.25482"
                           yFract="0.27977401"
                           z3="7.70128"
                           zFract="0.34723089"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10475"
                           xFract="0.78493626"
                           y3="3.55917"
                           yFract="0.79355067"
                           z3="7.86809"
                           zFract="0.34741769"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3794"
                           xFract="0.27222399"
                           y3="3.43152"
                           yFract="0.7650899"
                           z3="9.98852"
                           zFract="0.45547231"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.19958"
                           xFract="0.97698542"
                           y3="1.99504"
                           yFract="0.44481307"
                           z3="8.65528"
                           zFract="0.38687201"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.48947"
                           xFract="0.98126097"
                           y3="4.20189"
                           yFract="0.93685119"
                           z3="8.7556"
                           zFract="0.38419438"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.5041"
                           xFract="0.45670598"
                           y3="1.98752"
                           yFract="0.44313642"
                           z3="8.74827"
                           zFract="0.39904685"/>
                  </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 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 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.06821"
                           xFract="0.14058395"
                           y3="0.59365"
                           yFract="0.13235989"
                           z3="5.36112"
                           zFract="0.24870082"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36219"
                           xFract="0.14002158"
                           y3="2.85118"
                           yFract="0.6356976"
                           z3="5.51354"
                           zFract="0.24838324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64663"
                           xFract="0.63825117"
                           y3="0.6010"
                           yFract="0.13399864"
                           z3="5.53488"
                           zFract="0.24944119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92953"
                           xFract="0.63589101"
                           y3="2.85543"
                           yFract="0.63664517"
                           z3="5.67976"
                           zFract="0.24880526"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27204"
                           xFract="0.2997872"
                           y3="1.25573"
                           yFract="0.2799769"
                           z3="7.55323"
                           zFract="0.34747849"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55906"
                           xFract="0.29960517"
                           y3="3.49772"
                           yFract="0.77984981"
                           z3="7.70649"
                           zFract="0.34724656"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78622"
                           xFract="0.7844019"
                           y3="1.26878"
                           yFract="0.28288652"
                           z3="7.71207"
                           zFract="0.34769124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10282"
                           xFract="0.78619686"
                           y3="3.54446"
                           yFract="0.79027094"
                           z3="7.86919"
                           zFract="0.34749969"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39684"
                           xFract="0.27523136"
                           y3="3.4348"
                           yFract="0.7658212"
                           z3="10.05765"
                           zFract="0.45867596"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.18616"
                           xFract="0.97406442"
                           y3="1.99798"
                           yFract="0.44546857"
                           z3="8.65397"
                           zFract="0.38684406"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.4457"
                           xFract="0.97018788"
                           y3="4.2254"
                           yFract="0.94209297"
                           z3="8.75525"
                           zFract="0.38426491"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50423"
                           xFract="0.45890682"
                           y3="1.96793"
                           yFract="0.43876864"
                           z3="8.72593"
                           zFract="0.39802587"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.07343"
                           xFract="0.14194186"
                           y3="0.59051"
                           yFract="0.1316598"
                           z3="5.35474"
                           zFract="0.24839019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36303"
                           xFract="0.14026506"
                           y3="2.85045"
                           yFract="0.63553484"
                           z3="5.4955"
                           zFract="0.24753146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64297"
                           xFract="0.63754469"
                           y3="0.60099"
                           yFract="0.13399641"
                           z3="5.51228"
                           zFract="0.24838619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92895"
                           xFract="0.63526688"
                           y3="2.86004"
                           yFract="0.63767302"
                           z3="5.67546"
                           zFract="0.24859649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27149"
                           xFract="0.29881347"
                           y3="1.26354"
                           yFract="0.28171821"
                           z3="7.56032"
                           zFract="0.34780133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62305"
                           xFract="0.31490501"
                           y3="3.47135"
                           yFract="0.77397037"
                           z3="7.63431"
                           zFract="0.3437027"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80362"
                           xFract="0.78466608"
                           y3="1.29669"
                           yFract="0.28910932"
                           z3="7.73365"
                           zFract="0.34861191"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09897"
                           xFract="0.78872111"
                           y3="3.51503"
                           yFract="0.78370924"
                           z3="7.87139"
                           zFract="0.34766368"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43171"
                           xFract="0.28124196"
                           y3="3.44138"
                           yFract="0.76728828"
                           z3="10.19591"
                           zFract="0.46508326"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.15931"
                           xFract="0.96822049"
                           y3="2.00386"
                           yFract="0.44677957"
                           z3="8.65135"
                           zFract="0.38678818"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35816"
                           xFract="0.94804282"
                           y3="4.27241"
                           yFract="0.95257429"
                           z3="8.75456"
                           zFract="0.38440646"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50449"
                           xFract="0.4633085"
                           y3="1.92875"
                           yFract="0.43003309"
                           z3="8.68124"
                           zFract="0.39598344"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.07227"
                           xFract="0.14163986"
                           y3="0.59121"
                           yFract="0.13181587"
                           z3="5.35616"
                           zFract="0.24845932"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36285"
                           xFract="0.14021249"
                           y3="2.85061"
                           yFract="0.63557051"
                           z3="5.49952"
                           zFract="0.24772125"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64378"
                           xFract="0.63770129"
                           y3="0.60099"
                           yFract="0.13399641"
                           z3="5.51731"
                           zFract="0.24862102"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92908"
                           xFract="0.6354053"
                           y3="2.85902"
                           yFract="0.6374456"
                           z3="5.67641"
                           zFract="0.24864261"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27161"
                           xFract="0.29902992"
                           y3="1.2618"
                           yFract="0.28133027"
                           z3="7.55874"
                           zFract="0.34772939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60881"
                           xFract="0.31150007"
                           y3="3.47722"
                           yFract="0.77527915"
                           z3="7.65038"
                           zFract="0.34449168"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79975"
                           xFract="0.7846076"
                           y3="1.29048"
                           yFract="0.28772474"
                           z3="7.72885"
                           zFract="0.34840713"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09983"
                           xFract="0.78815991"
                           y3="3.52158"
                           yFract="0.78516963"
                           z3="7.8709"
                           zFract="0.34762715"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42395"
                           xFract="0.27990499"
                           y3="3.43991"
                           yFract="0.76696053"
                           z3="10.16514"
                           zFract="0.46365731"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.16529"
                           xFract="0.96952209"
                           y3="2.00255"
                           yFract="0.4464875"
                           z3="8.65193"
                           zFract="0.38680046"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.37765"
                           xFract="0.95297363"
                           y3="4.26194"
                           yFract="0.9502399"
                           z3="8.75471"
                           zFract="0.38437478"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50443"
                           xFract="0.46232844"
                           y3="1.93747"
                           yFract="0.43197729"
                           z3="8.69119"
                           zFract="0.39643819"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.07274"
                           xFract="0.14153192"
                           y3="0.5930"
                           yFract="0.13221497"
                           z3="5.35387"
                           zFract="0.248347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36153"
                           xFract="0.14004503"
                           y3="2.84982"
                           yFract="0.63539437"
                           z3="5.49277"
                           zFract="0.24740812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64423"
                           xFract="0.6377794"
                           y3="0.60107"
                           yFract="0.13401425"
                           z3="5.51447"
                           zFract="0.24848568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93322"
                           xFract="0.63637894"
                           y3="2.85746"
                           yFract="0.63709778"
                           z3="5.66899"
                           zFract="0.24828342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27266"
                           xFract="0.2991896"
                           y3="1.26219"
                           yFract="0.28141722"
                           z3="7.56271"
                           zFract="0.34791289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60043"
                           xFract="0.30927801"
                           y3="3.48264"
                           yFract="0.77648759"
                           z3="7.66686"
                           zFract="0.34528383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80534"
                           xFract="0.78605703"
                           y3="1.28716"
                           yFract="0.28698452"
                           z3="7.73536"
                           zFract="0.34870349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10706"
                           xFract="0.78966763"
                           y3="3.52059"
                           yFract="0.7849489"
                           z3="7.87346"
                           zFract="0.34772865"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43629"
                           xFract="0.28197747"
                           y3="3.44273"
                           yFract="0.76758927"
                           z3="10.17765"
                           zFract="0.46420683"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.1570"
                           xFract="0.9679105"
                           y3="2.00263"
                           yFract="0.44650533"
                           z3="8.6528"
                           zFract="0.38686527"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.36527"
                           xFract="0.9502126"
                           y3="4.26525"
                           yFract="0.9509779"
                           z3="8.75071"
                           zFract="0.38421638"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50277"
                           xFract="0.46275385"
                           y3="1.93075"
                           yFract="0.43047901"
                           z3="8.67715"
                           zFract="0.39579222"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.07414"
                           xFract="0.14120729"
                           y3="0.59836"
                           yFract="0.13341003"
                           z3="5.3470"
                           zFract="0.24801009"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35757"
                           xFract="0.139546"
                           y3="2.84742"
                           yFract="0.63485927"
                           z3="5.47251"
                           zFract="0.2464683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64556"
                           xFract="0.63800988"
                           y3="0.60131"
                           yFract="0.13406776"
                           z3="5.50595"
                           zFract="0.24807973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94563"
                           xFract="0.63929681"
                           y3="2.85279"
                           yFract="0.63605656"
                           z3="5.64673"
                           zFract="0.24720586"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27581"
                           xFract="0.29966975"
                           y3="1.26335"
                           yFract="0.28167585"
                           z3="7.57462"
                           zFract="0.34846342"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5753"
                           xFract="0.30261156"
                           y3="3.49892"
                           yFract="0.78011737"
                           z3="7.71631"
                           zFract="0.3476607"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82213"
                           xFract="0.79040699"
                           y3="1.27722"
                           yFract="0.2847683"
                           z3="7.75488"
                           zFract="0.349592"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12875"
                           xFract="0.79419079"
                           y3="3.51762"
                           yFract="0.78428671"
                           z3="7.88116"
                           zFract="0.34803407"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4733"
                           xFract="0.28819521"
                           y3="3.45117"
                           yFract="0.76947105"
                           z3="10.21518"
                           zFract="0.46585547"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.13212"
                           xFract="0.96307049"
                           y3="2.0029"
                           yFract="0.44656553"
                           z3="8.6554"
                           zFract="0.3870592"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32814"
                           xFract="0.94193255"
                           y3="4.27517"
                           yFract="0.95318966"
                           z3="8.7387"
                           zFract="0.38374068"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4978"
                           xFract="0.46403091"
                           y3="1.9106"
                           yFract="0.42598637"
                           z3="8.63502"
                           zFract="0.3938538"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.07695"
                           xFract="0.14055773"
                           y3="0.6091"
                           yFract="0.13580462"
                           z3="5.33326"
                           zFract="0.24733621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34967"
                           xFract="0.13854957"
                           y3="2.84264"
                           yFract="0.63379352"
                           z3="5.4320"
                           zFract="0.24458905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64822"
                           xFract="0.63847193"
                           y3="0.60178"
                           yFract="0.13417255"
                           z3="5.4889"
                           zFract="0.24726737"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97046"
                           xFract="0.6451356"
                           y3="2.84344"
                           yFract="0.63397189"
                           z3="5.60221"
                           zFract="0.24505073"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28211"
                           xFract="0.30062784"
                           y3="1.26569"
                           yFract="0.28219758"
                           z3="7.59842"
                           zFract="0.34956349"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52505"
                           xFract="0.2892817"
                           y3="3.53147"
                           yFract="0.7873747"
                           z3="7.81521"
                           zFract="0.35241443"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8557"
                           xFract="0.79910718"
                           y3="1.25732"
                           yFract="0.28033141"
                           z3="7.79392"
                           zFract="0.35136909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17214"
                           xFract="0.80323794"
                           y3="3.51169"
                           yFract="0.78296456"
                           z3="7.89657"
                           zFract="0.34864535"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.54734"
                           xFract="0.30063346"
                           y3="3.46806"
                           yFract="0.77323684"
                           z3="10.29025"
                           zFract="0.46915314"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08236"
                           xFract="0.95339268"
                           y3="2.00342"
                           yFract="0.44668147"
                           z3="8.66059"
                           zFract="0.38744662"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25389"
                           xFract="0.92537328"
                           y3="4.29502"
                           yFract="0.9576154"
                           z3="8.71468"
                           zFract="0.38278925"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48785"
                           xFract="0.46658421"
                           y3="1.87029"
                           yFract="0.41699888"
                           z3="8.55077"
                           zFract="0.38997748"/>
                  </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 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.07504"
                           xFract="0.14100034"
                           y3="0.60179"
                           yFract="0.13417478"
                           z3="5.34261"
                           zFract="0.24779478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35505"
                           xFract="0.13922762"
                           y3="2.8459"
                           yFract="0.63452037"
                           z3="5.45958"
                           zFract="0.24586847"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64641"
                           xFract="0.63815755"
                           y3="0.60146"
                           yFract="0.13410121"
                           z3="5.5005"
                           zFract="0.24782006"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95356"
                           xFract="0.64116199"
                           y3="2.8498"
                           yFract="0.63538991"
                           z3="5.63251"
                           zFract="0.2465175"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27782"
                           xFract="0.29997505"
                           y3="1.2641"
                           yFract="0.28184307"
                           z3="7.58222"
                           zFract="0.3488147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55926"
                           xFract="0.29835662"
                           y3="3.50931"
                           yFract="0.78243391"
                           z3="7.74789"
                           zFract="0.34917862"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83285"
                           xFract="0.79318472"
                           y3="1.27087"
                           yFract="0.28335251"
                           z3="7.76735"
                           zFract="0.35015963"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1426"
                           xFract="0.79707831"
                           y3="3.51573"
                           yFract="0.78386531"
                           z3="7.88608"
                           zFract="0.34822924"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.49695"
                           xFract="0.29216882"
                           y3="3.45656"
                           yFract="0.7706728"
                           z3="10.23916"
                           zFract="0.46690887"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.11623"
                           xFract="0.95998072"
                           y3="2.00306"
                           yFract="0.44660121"
                           z3="8.65706"
                           zFract="0.38718305"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30443"
                           xFract="0.93664458"
                           y3="4.28151"
                           yFract="0.95460322"
                           z3="8.73103"
                           zFract="0.38343687"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.49462"
                           xFract="0.46484661"
                           y3="1.89772"
                           yFract="0.42311465"
                           z3="8.60812"
                           zFract="0.39261616"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.07643"
                           xFract="0.14167333"
                           y3="0.59815"
                           yFract="0.13336321"
                           z3="5.34719"
                           zFract="0.24801279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35963"
                           xFract="0.14004421"
                           y3="2.84652"
                           yFract="0.6346586"
                           z3="5.45965"
                           zFract="0.24585752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64791"
                           xFract="0.63840312"
                           y3="0.60186"
                           yFract="0.13419039"
                           z3="5.50393"
                           zFract="0.24797678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95095"
                           xFract="0.64054634"
                           y3="2.8508"
                           yFract="0.63561287"
                           z3="5.63887"
                           zFract="0.24682323"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27641"
                           xFract="0.30018669"
                           y3="1.25974"
                           yFract="0.28087097"
                           z3="7.5843"
                           zFract="0.34892413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55411"
                           xFract="0.2969867"
                           y3="3.51268"
                           yFract="0.78318529"
                           z3="7.79287"
                           zFract="0.35130864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83743"
                           xFract="0.79272853"
                           y3="1.28295"
                           yFract="0.28604586"
                           z3="7.76273"
                           zFract="0.34990841"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13024"
                           xFract="0.7953407"
                           y3="3.50986"
                           yFract="0.78255654"
                           z3="7.87516"
                           zFract="0.34775983"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.52843"
                           xFract="0.29689764"
                           y3="3.46878"
                           yFract="0.77339737"
                           z3="10.24292"
                           zFract="0.46697491"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.10625"
                           xFract="0.95819346"
                           y3="2.00178"
                           yFract="0.44631582"
                           z3="8.66312"
                           zFract="0.38749971"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29225"
                           xFract="0.93472187"
                           y3="4.27762"
                           yFract="0.95373591"
                           z3="8.74084"
                           zFract="0.38394105"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.49029"
                           xFract="0.46508235"
                           y3="1.88806"
                           yFract="0.42096087"
                           z3="8.58119"
                           zFract="0.39137505"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.0806"
                           xFract="0.14369121"
                           y3="0.58724"
                           yFract="0.13093072"
                           z3="5.3609"
                           zFract="0.2486654"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37335"
                           xFract="0.14249011"
                           y3="2.84838"
                           yFract="0.63507331"
                           z3="5.45986"
                           zFract="0.24582472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65244"
                           xFract="0.63914562"
                           y3="0.60306"
                           yFract="0.13445794"
                           z3="5.51419"
                           zFract="0.24844546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94314"
                           xFract="0.63870214"
                           y3="2.85381"
                           yFract="0.63628398"
                           z3="5.65793"
                           zFract="0.24773941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27216"
                           xFract="0.30081773"
                           y3="1.24666"
                           yFract="0.27795466"
                           z3="7.59055"
                           zFract="0.34925292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53869"
                           xFract="0.29288384"
                           y3="3.52278"
                           yFract="0.78543718"
                           z3="7.92781"
                           zFract="0.35769863"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85118"
                           xFract="0.7913608"
                           y3="1.3192"
                           yFract="0.29412814"
                           z3="7.74888"
                           zFract="0.34915517"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09316"
                           xFract="0.79012675"
                           y3="3.49226"
                           yFract="0.77863246"
                           z3="7.84237"
                           zFract="0.34635019"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.62288"
                           xFract="0.31108603"
                           y3="3.50544"
                           yFract="0.78157106"
                           z3="10.2542"
                           zFract="0.46717299"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07632"
                           xFract="0.95283249"
                           y3="1.99795"
                           yFract="0.44546188"
                           z3="8.68131"
                           zFract="0.38845012"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25572"
                           xFract="0.92895343"
                           y3="4.26597"
                           yFract="0.95113843"
                           z3="8.77028"
                           zFract="0.385454"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4773"
                           xFract="0.4657907"
                           y3="1.85907"
                           yFract="0.41449727"
                           z3="8.50039"
                           zFract="0.38765126"/>
                  </atomArray>
                  <bondArray>
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                     <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"/>
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                     <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"/>
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                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a20" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="0.14496714"
                           y3="0.57791"
                           yFract="0.12885051"
                           z3="5.37675"
                           zFract="0.24942472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37977"
                           xFract="0.1435558"
                           y3="2.84996"
                           yFract="0.63542559"
                           z3="5.4791"
                           zFract="0.24671072"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65597"
                           xFract="0.63988472"
                           y3="0.60255"
                           yFract="0.13434423"
                           z3="5.51923"
                           zFract="0.24867376"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93133"
                           xFract="0.63576366"
                           y3="2.85971"
                           yFract="0.63759944"
                           z3="5.6734"
                           zFract="0.24849304"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24373"
                           xFract="0.29634205"
                           y3="1.23747"
                           yFract="0.27590566"
                           z3="7.57655"
                           zFract="0.34869021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5226"
                           xFract="0.2894411"
                           y3="3.52577"
                           yFract="0.78610383"
                           z3="7.98367"
                           zFract="0.36037384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84427"
                           xFract="0.79319906"
                           y3="1.29062"
                           yFract="0.28775596"
                           z3="7.73009"
                           zFract="0.3483369"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09153"
                           xFract="0.78896422"
                           y3="3.49989"
                           yFract="0.78033364"
                           z3="7.83511"
                           zFract="0.34599984"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.68373"
                           xFract="0.31914285"
                           y3="3.53882"
                           yFract="0.78901345"
                           z3="10.25742"
                           zFract="0.46709348"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08224"
                           xFract="0.95371156"
                           y3="2.00034"
                           yFract="0.44599476"
                           z3="8.6927"
                           zFract="0.38896608"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.23539"
                           xFract="0.92466321"
                           y3="4.26921"
                           yFract="0.95186082"
                           z3="8.77623"
                           zFract="0.38578779"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.47346"
                           xFract="0.46583908"
                           y3="1.85195"
                           yFract="0.4129098"
                           z3="8.48159"
                           zFract="0.38678782"/>
                  </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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.08328"
                           xFract="0.1464339"
                           y3="0.56721"
                           yFract="0.12646484"
                           z3="5.39495"
                           zFract="0.25029656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38715"
                           xFract="0.14478266"
                           y3="2.85176"
                           yFract="0.63582691"
                           z3="5.50119"
                           zFract="0.24772795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66001"
                           xFract="0.64073129"
                           y3="0.60196"
                           yFract="0.13421269"
                           z3="5.52501"
                           zFract="0.24893562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91777"
                           xFract="0.63239022"
                           y3="2.86648"
                           yFract="0.63910888"
                           z3="5.69118"
                           zFract="0.24935918"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21109"
                           xFract="0.2912046"
                           y3="1.22691"
                           yFract="0.27355121"
                           z3="7.56048"
                           zFract="0.34804433"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50413"
                           xFract="0.28548936"
                           y3="3.5292"
                           yFract="0.78686858"
                           z3="8.04783"
                           zFract="0.36344653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83635"
                           xFract="0.79531406"
                           y3="1.25779"
                           yFract="0.2804362"
                           z3="7.7085"
                           zFract="0.34739662"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08966"
                           xFract="0.78762868"
                           y3="3.50866"
                           yFract="0.78228899"
                           z3="7.82677"
                           zFract="0.34559736"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.7536"
                           xFract="0.32839373"
                           y3="3.57715"
                           yFract="0.79755949"
                           z3="10.26112"
                           zFract="0.46700231"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08903"
                           xFract="0.95471884"
                           y3="2.00309"
                           yFract="0.44660789"
                           z3="8.70578"
                           zFract="0.38955861"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.21205"
                           xFract="0.91973776"
                           y3="4.27293"
                           yFract="0.95269023"
                           z3="8.78306"
                           zFract="0.38617096"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46905"
                           xFract="0.46589499"
                           y3="1.84377"
                           yFract="0.41108599"
                           z3="8.46001"
                           zFract="0.38579672"/>
                  </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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.08211"
                           xFract="0.1467608"
                           y3="0.56223"
                           yFract="0.12535451"
                           z3="5.39772"
                           zFract="0.25043886"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38466"
                           xFract="0.14444454"
                           y3="2.85047"
                           yFract="0.63553929"
                           z3="5.52084"
                           zFract="0.24866378"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66049"
                           xFract="0.64095181"
                           y3="0.60081"
                           yFract="0.13395628"
                           z3="5.51546"
                           zFract="0.24848587"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91106"
                           xFract="0.63093305"
                           y3="2.86792"
                           yFract="0.63942994"
                           z3="5.70215"
                           zFract="0.24989337"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18609"
                           xFract="0.28575609"
                           y3="1.23245"
                           yFract="0.2747864"
                           z3="7.55506"
                           zFract="0.34785167"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48831"
                           xFract="0.28525188"
                           y3="3.5038"
                           yFract="0.78120541"
                           z3="8.07539"
                           zFract="0.36483404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82137"
                           xFract="0.79378628"
                           y3="1.24547"
                           yFract="0.27768934"
                           z3="7.70133"
                           zFract="0.34712236"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08127"
                           xFract="0.78717724"
                           y3="3.49812"
                           yFract="0.779939"
                           z3="7.83568"
                           zFract="0.34605928"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.84212"
                           xFract="0.33971977"
                           y3="3.62926"
                           yFract="0.8091779"
                           z3="10.28683"
                           zFract="0.46787207"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0963"
                           xFract="0.95554904"
                           y3="2.00827"
                           yFract="0.44776282"
                           z3="8.70035"
                           zFract="0.38927296"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.18366"
                           xFract="0.9136272"
                           y3="4.27853"
                           yFract="0.9539388"
                           z3="8.7975"
                           zFract="0.38692437"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46067"
                           xFract="0.46535664"
                           y3="1.83403"
                           yFract="0.40891437"
                           z3="8.44398"
                           zFract="0.38508136"/>
                  </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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.07968"
                           xFract="0.14743606"
                           y3="0.55192"
                           yFract="0.12305579"
                           z3="5.40347"
                           zFract="0.2507342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3795"
                           xFract="0.1437435"
                           y3="2.8478"
                           yFract="0.63494399"
                           z3="5.56157"
                           zFract="0.25060353"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66148"
                           xFract="0.64140754"
                           y3="0.59843"
                           yFract="0.13342564"
                           z3="5.49566"
                           zFract="0.24755343"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89715"
                           xFract="0.62791288"
                           y3="2.8709"
                           yFract="0.64009436"
                           z3="5.7249"
                           zFract="0.25100119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13428"
                           xFract="0.27446472"
                           y3="1.24393"
                           yFract="0.27734598"
                           z3="7.54383"
                           zFract="0.3474525"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45551"
                           xFract="0.28475922"
                           y3="3.45114"
                           yFract="0.76946436"
                           z3="8.13253"
                           zFract="0.36771076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79034"
                           xFract="0.79062381"
                           y3="1.21993"
                           yFract="0.27199495"
                           z3="7.68646"
                           zFract="0.34655344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06388"
                           xFract="0.78623974"
                           y3="3.47629"
                           yFract="0.77507179"
                           z3="7.85416"
                           zFract="0.34701724"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.02561"
                           xFract="0.36319678"
                           y3="3.73728"
                           yFract="0.83326199"
                           z3="10.34012"
                           zFract="0.46967481"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.11137"
                           xFract="0.95727081"
                           y3="2.0190"
                           yFract="0.45015518"
                           z3="8.6891"
                           zFract="0.38868112"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.12482"
                           xFract="0.90096451"
                           y3="4.29012"
                           yFract="0.9565229"
                           z3="8.82745"
                           zFract="0.38848692"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4433"
                           xFract="0.46423975"
                           y3="1.81385"
                           yFract="0.40441504"
                           z3="8.41077"
                           zFract="0.38359935"/>
                  </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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.08026"
                           xFract="0.14727165"
                           y3="0.55441"
                           yFract="0.12361096"
                           z3="5.40208"
                           zFract="0.25066283"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38074"
                           xFract="0.14391215"
                           y3="2.84844"
                           yFract="0.63508669"
                           z3="5.55173"
                           zFract="0.25013493"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66124"
                           xFract="0.64129783"
                           y3="0.5990"
                           yFract="0.13355273"
                           z3="5.50045"
                           zFract="0.24777902"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90051"
                           xFract="0.62864243"
                           y3="2.87018"
                           yFract="0.63993383"
                           z3="5.7194"
                           zFract="0.25073337"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1468"
                           xFract="0.27719284"
                           y3="1.24116"
                           yFract="0.27672838"
                           z3="7.54654"
                           zFract="0.34754878"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46344"
                           xFract="0.2848785"
                           y3="3.46387"
                           yFract="0.77230264"
                           z3="8.11872"
                           zFract="0.36701548"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79784"
                           xFract="0.79138852"
                           y3="1.2261"
                           yFract="0.27337061"
                           z3="7.69005"
                           zFract="0.34669076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06808"
                           xFract="0.78646531"
                           y3="3.48157"
                           yFract="0.77624902"
                           z3="7.84969"
                           zFract="0.34678554"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.98127"
                           xFract="0.3575244"
                           y3="3.71117"
                           yFract="0.82744051"
                           z3="10.32724"
                           zFract="0.46923907"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.10773"
                           xFract="0.95685474"
                           y3="2.01641"
                           yFract="0.44957771"
                           z3="8.69182"
                           zFract="0.3888242"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.13904"
                           xFract="0.90402462"
                           y3="4.28732"
                           yFract="0.95589862"
                           z3="8.82021"
                           zFract="0.38810921"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4475"
                           xFract="0.46450975"
                           y3="1.81873"
                           yFract="0.40550309"
                           z3="8.4188"
                           zFract="0.38395769"/>
                  </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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.07348"
                           xFract="0.1455555"
                           y3="0.55806"
                           yFract="0.12442476"
                           z3="5.38714"
                           zFract="0.24997188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37075"
                           xFract="0.14222957"
                           y3="2.8462"
                           yFract="0.63458726"
                           z3="5.55324"
                           zFract="0.2502387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65311"
                           xFract="0.64022251"
                           y3="0.59453"
                           yFract="0.1325561"
                           z3="5.48917"
                           zFract="0.24727809"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90426"
                           xFract="0.63009932"
                           y3="2.86359"
                           yFract="0.63846452"
                           z3="5.71813"
                           zFract="0.25067368"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14472"
                           xFract="0.27824119"
                           y3="1.2281"
                           yFract="0.27381653"
                           z3="7.55069"
                           zFract="0.34777226"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44462"
                           xFract="0.28264276"
                           y3="3.45124"
                           yFract="0.76948666"
                           z3="8.14926"
                           zFract="0.36853083"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78893"
                           xFract="0.78986032"
                           y3="1.22435"
                           yFract="0.27298043"
                           z3="7.69472"
                           zFract="0.34693958"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04348"
                           xFract="0.78210813"
                           y3="3.47798"
                           yFract="0.77544859"
                           z3="7.87091"
                           zFract="0.34786304"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.08558"
                           xFract="0.37071363"
                           y3="3.77399"
                           yFract="0.84144683"
                           z3="10.32066"
                           zFract="0.46852292"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09894"
                           xFract="0.9551676"
                           y3="2.0163"
                           yFract="0.44955319"
                           z3="8.68435"
                           zFract="0.38849754"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.1209"
                           xFract="0.90062869"
                           y3="4.28632"
                           yFract="0.95567566"
                           z3="8.84455"
                           zFract="0.38931084"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.43029"
                           xFract="0.46267745"
                           y3="1.80527"
                           yFract="0.40250205"
                           z3="8.42066"
                           zFract="0.38411753"/>
                  </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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05312"
                           xFract="0.14040652"
                           y3="0.56898"
                           yFract="0.12685948"
                           z3="5.34232"
                           zFract="0.24789915"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34076"
                           xFract="0.13717797"
                           y3="2.83948"
                           yFract="0.63308897"
                           z3="5.55776"
                           zFract="0.25054957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62869"
                           xFract="0.63699298"
                           y3="0.5811"
                           yFract="0.12956175"
                           z3="5.45533"
                           zFract="0.24577545"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91549"
                           xFract="0.6344661"
                           y3="2.84382"
                           yFract="0.63405661"
                           z3="5.71432"
                           zFract="0.25049465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13849"
                           xFract="0.28138484"
                           y3="1.18895"
                           yFract="0.26508767"
                           z3="7.56312"
                           zFract="0.34844169"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.38817"
                           xFract="0.27593637"
                           y3="3.41336"
                           yFract="0.76104095"
                           z3="8.24087"
                           zFract="0.37307635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76221"
                           xFract="0.78528098"
                           y3="1.21907"
                           yFract="0.27180321"
                           z3="7.70874"
                           zFract="0.34768654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96966"
                           xFract="0.7690305"
                           y3="3.46723"
                           yFract="0.77305178"
                           z3="7.93456"
                           zFract="0.35109507"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.3985"
                           xFract="0.4102827"
                           y3="3.96242"
                           yFract="0.88345908"
                           z3="10.30089"
                           zFract="0.46637314"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07259"
                           xFract="0.95011114"
                           y3="2.01596"
                           yFract="0.44947738"
                           z3="8.66194"
                           zFract="0.38751752"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.06646"
                           xFract="0.89043704"
                           y3="4.28332"
                           yFract="0.95500678"
                           z3="8.91757"
                           zFract="0.3929158"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37866"
                           xFract="0.45717945"
                           y3="1.7649"
                           yFract="0.39350118"
                           z3="8.42624"
                           zFract="0.38459702"/>
                  </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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04418"
                           xFract="0.13840828"
                           y3="0.57141"
                           yFract="0.12740127"
                           z3="5.33625"
                           zFract="0.24763469"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33288"
                           xFract="0.13575449"
                           y3="2.83858"
                           yFract="0.63288831"
                           z3="5.55942"
                           zFract="0.25065208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61835"
                           xFract="0.6354271"
                           y3="0.5772"
                           yFract="0.12869221"
                           z3="5.46367"
                           zFract="0.24620502"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91335"
                           xFract="0.63476873"
                           y3="2.83737"
                           yFract="0.63261853"
                           z3="5.70978"
                           zFract="0.25029754"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12224"
                           xFract="0.28065107"
                           y3="1.16727"
                           yFract="0.26025391"
                           z3="7.5626"
                           zFract="0.34850027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.36237"
                           xFract="0.26960241"
                           y3="3.42548"
                           yFract="0.76374322"
                           z3="8.27943"
                           zFract="0.37494864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76103"
                           xFract="0.78658662"
                           y3="1.20526"
                           yFract="0.26872414"
                           z3="7.71419"
                           zFract="0.34796997"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.95288"
                           xFract="0.76437928"
                           y3="3.4799"
                           yFract="0.77587668"
                           z3="7.9601"
                           zFract="0.35232653"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.50352"
                           xFract="0.42342705"
                           y3="4.02688"
                           yFract="0.89783105"
                           z3="10.24974"
                           zFract="0.46355075"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05374"
                           xFract="0.94888249"
                           y3="1.99421"
                           yFract="0.44462801"
                           z3="8.65633"
                           zFract="0.38734372"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.06695"
                           xFract="0.8911404"
                           y3="4.27784"
                           yFract="0.95378496"
                           z3="8.93782"
                           zFract="0.39387832"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36814"
                           xFract="0.45579312"
                           y3="1.75907"
                           yFract="0.39220132"
                           z3="8.45181"
                           zFract="0.38584273"/>
                  </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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03731"
                           xFract="0.13687353"
                           y3="0.57327"
                           yFract="0.12781598"
                           z3="5.33158"
                           zFract="0.24743122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32683"
                           xFract="0.13466037"
                           y3="2.8379"
                           yFract="0.63273669"
                           z3="5.56069"
                           zFract="0.25073055"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61041"
                           xFract="0.63422526"
                           y3="0.5742"
                           yFract="0.12802333"
                           z3="5.47007"
                           zFract="0.2465347"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91171"
                           xFract="0.63500254"
                           y3="2.83241"
                           yFract="0.63151265"
                           z3="5.7063"
                           zFract="0.25014647"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10976"
                           xFract="0.28008751"
                           y3="1.15062"
                           yFract="0.25654163"
                           z3="7.5622"
                           zFract="0.34854523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.34255"
                           xFract="0.26473553"
                           y3="3.4348"
                           yFract="0.7658212"
                           z3="8.30906"
                           zFract="0.37638731"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76013"
                           xFract="0.78759099"
                           y3="1.19465"
                           yFract="0.26635854"
                           z3="7.71838"
                           zFract="0.34818785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.93999"
                           xFract="0.76080663"
                           y3="3.48963"
                           yFract="0.77804607"
                           z3="7.97973"
                           zFract="0.35327302"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.58422"
                           xFract="0.43352779"
                           y3="4.07641"
                           yFract="0.90887423"
                           z3="10.21044"
                           zFract="0.46138219"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03926"
                           xFract="0.94794004"
                           y3="1.97749"
                           yFract="0.44090013"
                           z3="8.65201"
                           zFract="0.38720974"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.06734"
                           xFract="0.89168337"
                           y3="4.27363"
                           yFract="0.9528463"
                           z3="8.95338"
                           zFract="0.39461787"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36005"
                           xFract="0.45472776"
                           y3="1.75458"
                           yFract="0.39120024"
                           z3="8.47146"
                           zFract="0.38680006"/>
                  </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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03602"
                           xFract="0.13708837"
                           y3="0.56909"
                           yFract="0.12688401"
                           z3="5.34256"
                           zFract="0.24795962"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3288"
                           xFract="0.13489241"
                           y3="2.83924"
                           yFract="0.63303546"
                           z3="5.56701"
                           zFract="0.25102062"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60904"
                           xFract="0.63383156"
                           y3="0.57536"
                           yFract="0.12828196"
                           z3="5.48996"
                           zFract="0.24747452"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90395"
                           xFract="0.63324464"
                           y3="2.83473"
                           yFract="0.63202991"
                           z3="5.70952"
                           zFract="0.25031681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10942"
                           xFract="0.27831808"
                           y3="1.16596"
                           yFract="0.25996183"
                           z3="7.56608"
                           zFract="0.34870353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.3415"
                           xFract="0.26480686"
                           y3="3.43233"
                           yFract="0.76527049"
                           z3="8.30913"
                           zFract="0.37639777"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75216"
                           xFract="0.7854693"
                           y3="1.19988"
                           yFract="0.26752461"
                           z3="7.7175"
                           zFract="0.34816062"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.94886"
                           xFract="0.7633511"
                           y3="3.48216"
                           yFract="0.77638057"
                           z3="7.98231"
                           zFract="0.35338155"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.58208"
                           xFract="0.43317515"
                           y3="4.07586"
                           yFract="0.90875161"
                           z3="10.17375"
                           zFract="0.45965936"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02587"
                           xFract="0.94724831"
                           y3="1.96041"
                           yFract="0.43709198"
                           z3="8.64792"
                           zFract="0.38708406"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.08899"
                           xFract="0.89607996"
                           y3="4.27173"
                           yFract="0.95242268"
                           z3="8.95331"
                           zFract="0.39455527"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36719"
                           xFract="0.45447441"
                           y3="1.76929"
                           yFract="0.39447997"
                           z3="8.48301"
                           zFract="0.38729947"/>
                  </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 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 a17" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03346"
                           xFract="0.13751749"
                           y3="0.56077"
                           yFract="0.12502898"
                           z3="5.36443"
                           zFract="0.24901207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33273"
                           xFract="0.13535455"
                           y3="2.84192"
                           yFract="0.63363299"
                           z3="5.5796"
                           zFract="0.25159841"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60632"
                           xFract="0.63305027"
                           y3="0.57766"
                           yFract="0.12879477"
                           z3="5.52957"
                           zFract="0.24934613"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8885"
                           xFract="0.62974571"
                           y3="2.83934"
                           yFract="0.63305776"
                           z3="5.71594"
                           zFract="0.25065639"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10876"
                           xFract="0.27479531"
                           y3="1.19653"
                           yFract="0.2667777"
                           z3="7.57383"
                           zFract="0.34901979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.3394"
                           xFract="0.26494618"
                           y3="3.42742"
                           yFract="0.76417576"
                           z3="8.30927"
                           zFract="0.37641863"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73628"
                           xFract="0.78124197"
                           y3="1.2103"
                           yFract="0.26984785"
                           z3="7.71573"
                           zFract="0.34810558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96652"
                           xFract="0.76841678"
                           y3="3.46729"
                           yFract="0.77306516"
                           z3="7.98745"
                           zFract="0.35359777"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.5778"
                           xFract="0.43246987"
                           y3="4.07476"
                           yFract="0.90850635"
                           z3="10.10065"
                           zFract="0.45622691"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99919"
                           xFract="0.94587085"
                           y3="1.92637"
                           yFract="0.42950244"
                           z3="8.63977"
                           zFract="0.38683363"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.13211"
                           xFract="0.90483612"
                           y3="4.26795"
                           yFract="0.95157989"
                           z3="8.95317"
                           zFract="0.39443056"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3814"
                           xFract="0.45396749"
                           y3="1.79859"
                           yFract="0.40101268"
                           z3="8.50603"
                           zFract="0.38829492"/>
                  </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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03259"
                           xFract="0.13708052"
                           y3="0.56319"
                           yFract="0.12556855"
                           z3="5.37209"
                           zFract="0.2493717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32726"
                           xFract="0.13421485"
                           y3="2.84266"
                           yFract="0.63379798"
                           z3="5.58239"
                           zFract="0.25174451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60214"
                           xFract="0.63263864"
                           y3="0.57409"
                           yFract="0.1279988"
                           z3="5.53344"
                           zFract="0.24954662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88935"
                           xFract="0.6295502"
                           y3="2.84258"
                           yFract="0.63378014"
                           z3="5.71741"
                           zFract="0.25071784"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12534"
                           xFract="0.27724437"
                           y3="1.20334"
                           yFract="0.26829605"
                           z3="7.58158"
                           zFract="0.34932599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.3421"
                           xFract="0.26524938"
                           y3="3.42939"
                           yFract="0.76461499"
                           z3="8.27118"
                           zFract="0.37461162"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73055"
                           xFract="0.78037742"
                           y3="1.20811"
                           yFract="0.26935957"
                           z3="7.71121"
                           zFract="0.34791266"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97864"
                           xFract="0.77038676"
                           y3="3.47065"
                           yFract="0.7738143"
                           z3="7.99077"
                           zFract="0.35371373"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.58253"
                           xFract="0.43301559"
                           y3="4.07808"
                           yFract="0.90924658"
                           z3="10.08609"
                           zFract="0.45552122"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.97607"
                           xFract="0.94286044"
                           y3="1.91323"
                           yFract="0.42657276"
                           z3="8.64225"
                           zFract="0.38703922"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.14351"
                           xFract="0.90644811"
                           y3="4.27328"
                           yFract="0.95276826"
                           z3="8.94784"
                           zFract="0.39413746"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38474"
                           xFract="0.45426669"
                           y3="1.80171"
                           yFract="0.40170832"
                           z3="8.52426"
                           zFract="0.38913961"/>
                  </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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03094"
                           xFract="0.13625398"
                           y3="0.56776"
                           yFract="0.12658747"
                           z3="5.38651"
                           zFract="0.25004873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31696"
                           xFract="0.13206918"
                           y3="2.84405"
                           yFract="0.63410789"
                           z3="5.58764"
                           zFract="0.25201944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59426"
                           xFract="0.63186155"
                           y3="0.56737"
                           yFract="0.12650052"
                           z3="5.54074"
                           zFract="0.24992477"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89095"
                           xFract="0.62918316"
                           y3="2.84867"
                           yFract="0.63513797"
                           z3="5.72016"
                           zFract="0.25083271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15657"
                           xFract="0.28185822"
                           y3="1.21616"
                           yFract="0.27115439"
                           z3="7.59616"
                           zFract="0.3499019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.34718"
                           xFract="0.26582056"
                           y3="3.43309"
                           yFract="0.76543994"
                           z3="8.19945"
                           zFract="0.37120874"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71975"
                           xFract="0.77874815"
                           y3="1.20398"
                           yFract="0.26843875"
                           z3="7.70272"
                           zFract="0.34755042"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00146"
                           xFract="0.77409662"
                           y3="3.47697"
                           yFract="0.77522341"
                           z3="7.99703"
                           zFract="0.35393248"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.59143"
                           xFract="0.43404319"
                           y3="4.08432"
                           yFract="0.91063784"
                           z3="10.05867"
                           zFract="0.45419228"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.93254"
                           xFract="0.9371925"
                           y3="1.88849"
                           yFract="0.42105674"
                           z3="8.64694"
                           zFract="0.38742728"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.16496"
                           xFract="0.90948107"
                           y3="4.28331"
                           yFract="0.95500455"
                           z3="8.93782"
                           zFract="0.39358637"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39101"
                           xFract="0.45482693"
                           y3="1.80758"
                           yFract="0.40301709"
                           z3="8.55859"
                           zFract="0.39073035"/>
                  </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"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03024"
                           xFract="0.13587542"
                           y3="0.56995"
                           yFract="0.12707575"
                           z3="5.38929"
                           zFract="0.25017817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31488"
                           xFract="0.13166484"
                           y3="2.84407"
                           yFract="0.63411235"
                           z3="5.58804"
                           zFract="0.25204427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59228"
                           xFract="0.63151096"
                           y3="0.56708"
                           yFract="0.12643586"
                           z3="5.53628"
                           zFract="0.24972068"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89037"
                           xFract="0.62901994"
                           y3="2.84913"
                           yFract="0.63524053"
                           z3="5.72047"
                           zFract="0.25084823"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15544"
                           xFract="0.2813821"
                           y3="1.21848"
                           yFract="0.27167166"
                           z3="7.60563"
                           zFract="0.3503478"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.35909"
                           xFract="0.26775993"
                           y3="3.43636"
                           yFract="0.76616902"
                           z3="8.16773"
                           zFract="0.36967333"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7220"
                           xFract="0.77870113"
                           y3="1.20832"
                           yFract="0.26940639"
                           z3="7.6988"
                           zFract="0.34735185"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00273"
                           xFract="0.77494966"
                           y3="3.4715"
                           yFract="0.77400382"
                           z3="8.00205"
                           zFract="0.35417464"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.5938"
                           xFract="0.43432035"
                           y3="4.08595"
                           yFract="0.91100127"
                           z3="10.04776"
                           zFract="0.45366832"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.92275"
                           xFract="0.93587178"
                           y3="1.88334"
                           yFract="0.4199085"
                           z3="8.64523"
                           zFract="0.3873835"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.17188"
                           xFract="0.9105779"
                           y3="4.28548"
                           yFract="0.95548837"
                           z3="8.93549"
                           zFract="0.39345292"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39442"
                           xFract="0.45503416"
                           y3="1.81165"
                           yFract="0.40392453"
                           z3="8.57234"
                           zFract="0.39136202"/>
                  </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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.02815"
                           xFract="0.13474168"
                           y3="0.57652"
                           yFract="0.1285406"
                           z3="5.39763"
                           zFract="0.25056645"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30861"
                           xFract="0.13044378"
                           y3="2.84415"
                           yFract="0.63413019"
                           z3="5.58924"
                           zFract="0.25211881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58633"
                           xFract="0.63045728"
                           y3="0.56621"
                           yFract="0.12624188"
                           z3="5.52288"
                           zFract="0.2491075"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88864"
                           xFract="0.62853554"
                           y3="2.85048"
                           yFract="0.63554152"
                           z3="5.72139"
                           zFract="0.25089435"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15205"
                           xFract="0.27995372"
                           y3="1.22544"
                           yFract="0.27322346"
                           z3="7.63403"
                           zFract="0.351685"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.3948"
                           xFract="0.27357419"
                           y3="3.44617"
                           yFract="0.76835625"
                           z3="8.0726"
                           zFract="0.36506856"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72873"
                           xFract="0.77855843"
                           y3="1.22132"
                           yFract="0.27230487"
                           z3="7.68705"
                           zFract="0.34675671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00652"
                           xFract="0.77750379"
                           y3="3.4551"
                           yFract="0.77034728"
                           z3="8.0171"
                           zFract="0.3549007"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.60089"
                           xFract="0.43514796"
                           y3="4.09084"
                           yFract="0.91209154"
                           z3="10.01503"
                           zFract="0.45209649"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89339"
                           xFract="0.93191155"
                           y3="1.86789"
                           yFract="0.41646377"
                           z3="8.64012"
                           zFract="0.38725309"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.19263"
                           xFract="0.91386424"
                           y3="4.29201"
                           yFract="0.9569443"
                           z3="8.9285"
                           zFract="0.39305257"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40464"
                           xFract="0.4556528"
                           y3="1.82387"
                           yFract="0.4066491"
                           z3="8.61358"
                           zFract="0.39325658"/>
                  </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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.02844"
                           xFract="0.13471889"
                           y3="0.57723"
                           yFract="0.1286989"
                           z3="5.39387"
                           zFract="0.25038715"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31066"
                           xFract="0.13094672"
                           y3="2.84319"
                           yFract="0.63391615"
                           z3="5.58868"
                           zFract="0.25208809"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58625"
                           xFract="0.62998202"
                           y3="0.57035"
                           yFract="0.12716494"
                           z3="5.51721"
                           zFract="0.24883348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88539"
                           xFract="0.62798497"
                           y3="2.84978"
                           yFract="0.63538545"
                           z3="5.71823"
                           zFract="0.2507559"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14802"
                           xFract="0.27952556"
                           y3="1.22228"
                           yFract="0.27251891"
                           z3="7.65065"
                           zFract="0.35248553"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40671"
                           xFract="0.27559576"
                           y3="3.4487"
                           yFract="0.76892034"
                           z3="8.03985"
                           zFract="0.36348582"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71856"
                           xFract="0.77669334"
                           y3="1.22041"
                           yFract="0.27210197"
                           z3="7.68268"
                           zFract="0.34658153"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00567"
                           xFract="0.77738278"
                           y3="3.45471"
                           yFract="0.77026033"
                           z3="8.02645"
                           zFract="0.35534465"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.60142"
                           xFract="0.43506606"
                           y3="4.0925"
                           yFract="0.91246165"
                           z3="10.00395"
                           zFract="0.45156977"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.90042"
                           xFract="0.93287305"
                           y3="1.87147"
                           yFract="0.41726197"
                           z3="8.64287"
                           zFract="0.38735649"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.20324"
                           xFract="0.91655962"
                           y3="4.28621"
                           yFract="0.95565113"
                           z3="8.91863"
                           zFract="0.39256627"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40843"
                           xFract="0.4551083"
                           y3="1.83537"
                           yFract="0.40921313"
                           z3="8.61437"
                           zFract="0.39326368"/>
                  </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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.02922"
                           xFract="0.13465867"
                           y3="0.57913"
                           yFract="0.12912252"
                           z3="5.38388"
                           zFract="0.2499107"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31608"
                           xFract="0.13228"
                           y3="2.84062"
                           yFract="0.63334314"
                           z3="5.58717"
                           zFract="0.25200555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58605"
                           xFract="0.62872278"
                           y3="0.58134"
                           yFract="0.12961526"
                           z3="5.50217"
                           zFract="0.24810657"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87678"
                           xFract="0.62652809"
                           y3="2.84791"
                           yFract="0.63496852"
                           z3="5.70985"
                           zFract="0.25038876"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13731"
                           xFract="0.2783846"
                           y3="1.21391"
                           yFract="0.27065274"
                           z3="7.69476"
                           zFract="0.35461018"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43831"
                           xFract="0.28095973"
                           y3="3.45541"
                           yFract="0.7704164"
                           z3="7.95293"
                           zFract="0.35928519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69154"
                           xFract="0.77174058"
                           y3="1.21797"
                           yFract="0.27155795"
                           z3="7.67107"
                           zFract="0.34611617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00342"
                           xFract="0.77706218"
                           y3="3.45368"
                           yFract="0.77003068"
                           z3="8.05126"
                           zFract="0.35652264"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.60282"
                           xFract="0.43484805"
                           y3="4.0969"
                           yFract="0.91344267"
                           z3="9.97452"
                           zFract="0.45017077"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.91908"
                           xFract="0.93542548"
                           y3="1.88097"
                           yFract="0.41938008"
                           z3="8.65019"
                           zFract="0.38763191"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2314"
                           xFract="0.92371191"
                           y3="4.27083"
                           yFract="0.95222201"
                           z3="8.89243"
                           zFract="0.39127538"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41849"
                           xFract="0.45366358"
                           y3="1.86589"
                           yFract="0.41601785"
                           z3="8.61647"
                           zFract="0.3932827"/>
                  </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 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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.02908"
                           xFract="0.13467048"
                           y3="0.57878"
                           yFract="0.12904448"
                           z3="5.3857"
                           zFract="0.2499975"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3151"
                           xFract="0.13203834"
                           y3="2.84109"
                           yFract="0.63344793"
                           z3="5.58745"
                           zFract="0.2520208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58608"
                           xFract="0.6289507"
                           y3="0.57934"
                           yFract="0.12916934"
                           z3="5.5049"
                           zFract="0.24823854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87835"
                           xFract="0.62679385"
                           y3="2.84825"
                           yFract="0.63504432"
                           z3="5.71137"
                           zFract="0.25045533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13925"
                           xFract="0.27859084"
                           y3="1.21543"
                           yFract="0.27099163"
                           z3="7.68674"
                           zFract="0.35422391"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43256"
                           xFract="0.27998469"
                           y3="3.45418"
                           yFract="0.77014216"
                           z3="7.96874"
                           zFract="0.36004927"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69646"
                           xFract="0.77264178"
                           y3="1.21842"
                           yFract="0.27165828"
                           z3="7.67319"
                           zFract="0.34620118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00383"
                           xFract="0.77712034"
                           y3="3.45387"
                           yFract="0.77007304"
                           z3="8.04675"
                           zFract="0.3563085"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.60256"
                           xFract="0.43488663"
                           y3="4.0961"
                           yFract="0.91326431"
                           z3="9.97988"
                           zFract="0.45042557"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.91569"
                           xFract="0.93496224"
                           y3="1.87924"
                           yFract="0.41899436"
                           z3="8.64886"
                           zFract="0.38758187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.22628"
                           xFract="0.92241109"
                           y3="4.27363"
                           yFract="0.9528463"
                           z3="8.89719"
                           zFract="0.39150991"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41666"
                           xFract="0.45392618"
                           y3="1.86034"
                           yFract="0.41478043"
                           z3="8.61609"
                           zFract="0.39327933"/>
                  </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 a15" 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03051"
                           xFract="0.13473814"
                           y3="0.58066"
                           yFract="0.12946365"
                           z3="5.3828"
                           zFract="0.2498535"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31224"
                           xFract="0.13165423"
                           y3="2.83957"
                           yFract="0.63310904"
                           z3="5.58864"
                           zFract="0.2520877"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58441"
                           xFract="0.62867338"
                           y3="0.57893"
                           yFract="0.12907793"
                           z3="5.50711"
                           zFract="0.24834825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8832"
                           xFract="0.62753714"
                           y3="2.8500"
                           yFract="0.6354345"
                           z3="5.70772"
                           zFract="0.25026631"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14032"
                           xFract="0.27926638"
                           y3="1.21121"
                           yFract="0.27005075"
                           z3="7.69524"
                           zFract="0.35462864"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42626"
                           xFract="0.27870341"
                           y3="3.45475"
                           yFract="0.77026925"
                           z3="7.9471"
                           zFract="0.35904618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70179"
                           xFract="0.77382771"
                           y3="1.21702"
                           yFract="0.27134614"
                           z3="7.67852"
                           zFract="0.34643944"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00743"
                           xFract="0.77738763"
                           y3="3.45773"
                           yFract="0.77093367"
                           z3="8.04762"
                           zFract="0.35633269"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.59919"
                           xFract="0.43383418"
                           y3="4.09971"
                           yFract="0.91406919"
                           z3="9.98041"
                           zFract="0.45045426"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.92028"
                           xFract="0.93527209"
                           y3="1.88444"
                           yFract="0.42015375"
                           z3="8.65039"
                           zFract="0.38763208"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.23925"
                           xFract="0.92623354"
                           y3="4.26179"
                           yFract="0.95020646"
                           z3="8.88045"
                           zFract="0.39070298"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41714"
                           xFract="0.45238525"
                           y3="1.87505"
                           yFract="0.41806016"
                           z3="8.59798"
                           zFract="0.3923995"/>
                  </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 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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03286"
                           xFract="0.13485039"
                           y3="0.58374"
                           yFract="0.13015036"
                           z3="5.37803"
                           zFract="0.24961667"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30754"
                           xFract="0.13102435"
                           y3="2.83706"
                           yFract="0.63254941"
                           z3="5.59059"
                           zFract="0.25219739"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58167"
                           xFract="0.62821918"
                           y3="0.57825"
                           yFract="0.12892632"
                           z3="5.51074"
                           zFract="0.24852844"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89118"
                           xFract="0.62876005"
                           y3="2.85288"
                           yFract="0.63607663"
                           z3="5.70172"
                           zFract="0.24995558"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14207"
                           xFract="0.28037659"
                           y3="1.20426"
                           yFract="0.26850118"
                           z3="7.7092"
                           zFract="0.35529341"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4159"
                           xFract="0.27659613"
                           y3="3.45569"
                           yFract="0.77047883"
                           z3="7.91154"
                           zFract="0.35739787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71057"
                           xFract="0.77577947"
                           y3="1.21473"
                           yFract="0.27083556"
                           z3="7.68729"
                           zFract="0.34683144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01334"
                           xFract="0.77782607"
                           y3="3.46407"
                           yFract="0.77234723"
                           z3="8.04907"
                           zFract="0.35637341"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.59364"
                           xFract="0.4321026"
                           y3="4.10564"
                           yFract="0.91539134"
                           z3="9.98129"
                           zFract="0.45050186"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.92783"
                           xFract="0.93578214"
                           y3="1.89299"
                           yFract="0.42206006"
                           z3="8.65292"
                           zFract="0.38771531"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26057"
                           xFract="0.93251659"
                           y3="4.24233"
                           yFract="0.94586767"
                           z3="8.85294"
                           zFract="0.38937687"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41794"
                           xFract="0.44985332"
                           y3="1.89924"
                           yFract="0.42345355"
                           z3="8.56822"
                           zFract="0.39095362"/>
                  </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 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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03309"
                           xFract="0.13477713"
                           y3="0.5848"
                           yFract="0.1303867"
                           z3="5.37676"
                           zFract="0.24955436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30519"
                           xFract="0.13077438"
                           y3="2.83522"
                           yFract="0.63213916"
                           z3="5.5879"
                           zFract="0.25208041"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58317"
                           xFract="0.62841921"
                           y3="0.57906"
                           yFract="0.12910691"
                           z3="5.51862"
                           zFract="0.2488943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89561"
                           xFract="0.62964093"
                           y3="2.85266"
                           yFract="0.63602758"
                           z3="5.70002"
                           zFract="0.24986301"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14195"
                           xFract="0.2813574"
                           y3="1.19522"
                           yFract="0.26648562"
                           z3="7.71223"
                           zFract="0.35545171"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42789"
                           xFract="0.27892303"
                           y3="3.45561"
                           yFract="0.77046099"
                           z3="7.88393"
                           zFract="0.3560616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72673"
                           xFract="0.77777417"
                           y3="1.2249"
                           yFract="0.27310306"
                           z3="7.68814"
                           zFract="0.3468079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00311"
                           xFract="0.7759516"
                           y3="3.46314"
                           yFract="0.77213988"
                           z3="8.04175"
                           zFract="0.35605935"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.59023"
                           xFract="0.43081918"
                           y3="4.11126"
                           yFract="0.91664437"
                           z3="9.9800"
                           zFract="0.45044149"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.92919"
                           xFract="0.93521766"
                           y3="1.90044"
                           yFract="0.4237211"
                           z3="8.65614"
                           zFract="0.38785076"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26943"
                           xFract="0.93531456"
                           y3="4.23256"
                           yFract="0.94368936"
                           z3="8.84273"
                           zFract="0.38888623"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41973"
                           xFract="0.44869449"
                           y3="1.91279"
                           yFract="0.42647465"
                           z3="8.54421"
                           zFract="0.38979376"/>
                  </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 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 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03317"
                           xFract="0.13475262"
                           y3="0.58516"
                           yFract="0.13046697"
                           z3="5.37633"
                           zFract="0.24953325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30438"
                           xFract="0.13068775"
                           y3="2.83459"
                           yFract="0.6319987"
                           z3="5.58698"
                           zFract="0.25204042"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58368"
                           xFract="0.62848671"
                           y3="0.57934"
                           yFract="0.12916934"
                           z3="5.52131"
                           zFract="0.24901919"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89712"
                           xFract="0.62994174"
                           y3="2.85258"
                           yFract="0.63600974"
                           z3="5.69944"
                           zFract="0.24983144"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14191"
                           xFract="0.28169173"
                           y3="1.19214"
                           yFract="0.26579891"
                           z3="7.71326"
                           zFract="0.35550554"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43198"
                           xFract="0.27971596"
                           y3="3.45559"
                           yFract="0.77045653"
                           z3="7.87452"
                           zFract="0.35560616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73224"
                           xFract="0.77845403"
                           y3="1.22837"
                           yFract="0.27387673"
                           z3="7.68843"
                           zFract="0.34679988"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99962"
                           xFract="0.77531131"
                           y3="3.46283"
                           yFract="0.77207076"
                           z3="8.03926"
                           zFract="0.35595253"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.58907"
                           xFract="0.43038279"
                           y3="4.11317"
                           yFract="0.91707022"
                           z3="9.97957"
                           zFract="0.45042137"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.92966"
                           xFract="0.93502754"
                           y3="1.90297"
                           yFract="0.42428519"
                           z3="8.65724"
                           zFract="0.38789705"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27245"
                           xFract="0.93626825"
                           y3="4.22923"
                           yFract="0.9429469"
                           z3="8.83925"
                           zFract="0.38871899"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.42034"
                           xFract="0.44829931"
                           y3="1.91741"
                           yFract="0.42750473"
                           z3="8.53604"
                           zFract="0.38939907"/>
                  </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 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" 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="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03347"
                           xFract="0.13507605"
                           y3="0.58277"
                           yFract="0.12993409"
                           z3="5.37546"
                           zFract="0.24949536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30616"
                           xFract="0.13112184"
                           y3="2.83378"
                           yFract="0.6318181"
                           z3="5.58086"
                           zFract="0.25174809"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58699"
                           xFract="0.62893005"
                           y3="0.58111"
                           yFract="0.12956398"
                           z3="5.52545"
                           zFract="0.24920188"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89526"
                           xFract="0.62968211"
                           y3="2.85168"
                           yFract="0.63580908"
                           z3="5.69684"
                           zFract="0.24971572"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14343"
                           xFract="0.28195339"
                           y3="1.19243"
                           yFract="0.26586357"
                           z3="7.7100"
                           zFract="0.35534696"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43993"
                           xFract="0.28058767"
                           y3="3.46158"
                           yFract="0.77179206"
                           z3="7.86365"
                           zFract="0.3550607"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7347"
                           xFract="0.77930834"
                           y3="1.22496"
                           yFract="0.27311644"
                           z3="7.68435"
                           zFract="0.3466061"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00125"
                           xFract="0.77520662"
                           y3="3.46661"
                           yFract="0.77291355"
                           z3="8.03409"
                           zFract="0.35569775"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.59038"
                           xFract="0.43022512"
                           y3="4.11687"
                           yFract="0.91789517"
                           z3="9.97601"
                           zFract="0.45024356"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.93114"
                           xFract="0.93502601"
                           y3="1.90556"
                           yFract="0.42486266"
                           z3="8.66316"
                           zFract="0.38816757"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26847"
                           xFract="0.93535665"
                           y3="4.23051"
                           yFract="0.94323229"
                           z3="8.83615"
                           zFract="0.38858218"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.42258"
                           xFract="0.44905"
                           y3="1.91455"
                           yFract="0.42686706"
                           z3="8.5285"
                           zFract="0.38904188"/>
                  </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 a14" order="S"/>
                     <bond atomRefs2="a10 a11" 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03364"
                           xFract="0.13525885"
                           y3="0.58142"
                           yFract="0.1296331"
                           z3="5.37497"
                           zFract="0.24947402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30716"
                           xFract="0.13136515"
                           y3="2.83333"
                           yFract="0.63171777"
                           z3="5.5774"
                           zFract="0.25158281"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58886"
                           xFract="0.62918051"
                           y3="0.58211"
                           yFract="0.12978694"
                           z3="5.52779"
                           zFract="0.24930515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89422"
                           xFract="0.62953769"
                           y3="2.85117"
                           yFract="0.63569537"
                           z3="5.69537"
                           zFract="0.24965026"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14429"
                           xFract="0.28210188"
                           y3="1.19259"
                           yFract="0.26589924"
                           z3="7.70816"
                           zFract="0.35525746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44441"
                           xFract="0.28107839"
                           y3="3.46496"
                           yFract="0.77254566"
                           z3="7.85751"
                           zFract="0.35475263"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73609"
                           xFract="0.77979141"
                           y3="1.22303"
                           yFract="0.27268613"
                           z3="7.68205"
                           zFract="0.34649687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00216"
                           xFract="0.77514488"
                           y3="3.46875"
                           yFract="0.77339068"
                           z3="8.03117"
                           zFract="0.35555388"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.59111"
                           xFract="0.43013524"
                           y3="4.11895"
                           yFract="0.91835893"
                           z3="9.9740"
                           zFract="0.45014321"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.93197"
                           xFract="0.93502432"
                           y3="1.90702"
                           yFract="0.42518818"
                           z3="8.66651"
                           zFract="0.38832069"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26622"
                           xFract="0.93484169"
                           y3="4.23123"
                           yFract="0.94339282"
                           z3="8.83441"
                           zFract="0.38850543"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.42385"
                           xFract="0.44947434"
                           y3="1.91294"
                           yFract="0.4265081"
                           z3="8.52425"
                           zFract="0.38884051"/>
                  </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 a14" order="S"/>
                     <bond atomRefs2="a10 a11" 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03643"
                           xFract="0.1359715"
                           y3="0.57986"
                           yFract="0.12928528"
                           z3="5.37217"
                           zFract="0.24933655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30779"
                           xFract="0.13158912"
                           y3="2.83241"
                           yFract="0.63151265"
                           z3="5.57072"
                           zFract="0.25126757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58994"
                           xFract="0.62948482"
                           y3="0.58125"
                           yFract="0.12959519"
                           z3="5.52641"
                           zFract="0.2492384"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89467"
                           xFract="0.62967133"
                           y3="2.85075"
                           yFract="0.63560172"
                           z3="5.69193"
                           zFract="0.24948747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14348"
                           xFract="0.28093128"
                           y3="1.20172"
                           yFract="0.26793486"
                           z3="7.70405"
                           zFract="0.35505076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44568"
                           xFract="0.28109402"
                           y3="3.46703"
                           yFract="0.77300719"
                           z3="7.85226"
                           zFract="0.35449797"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74039"
                           xFract="0.78047946"
                           y3="1.22432"
                           yFract="0.27297374"
                           z3="7.68155"
                           zFract="0.34645873"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00808"
                           xFract="0.77658926"
                           y3="3.46605"
                           yFract="0.77278869"
                           z3="8.02541"
                           zFract="0.35526972"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.5930"
                           xFract="0.43016967"
                           y3="4.12193"
                           yFract="0.91902335"
                           z3="9.96856"
                           zFract="0.44987629"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.93385"
                           xFract="0.93509902"
                           y3="1.90962"
                           yFract="0.42576787"
                           z3="8.66862"
                           zFract="0.38841041"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26488"
                           xFract="0.9344538"
                           y3="4.23239"
                           yFract="0.94365145"
                           z3="8.83126"
                           zFract="0.38835884"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.42808"
                           xFract="0.45043873"
                           y3="1.91162"
                           yFract="0.42621379"
                           z3="8.51637"
                           zFract="0.38845898"/>
                  </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 a14" order="S"/>
                     <bond atomRefs2="a10 a11" 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.03857"
                           xFract="0.13651739"
                           y3="0.57867"
                           yFract="0.12901996"
                           z3="5.37003"
                           zFract="0.24923147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30827"
                           xFract="0.13175966"
                           y3="2.83171"
                           yFract="0.63135657"
                           z3="5.56561"
                           zFract="0.25102642"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59077"
                           xFract="0.62971748"
                           y3="0.5806"
                           yFract="0.12945027"
                           z3="5.52537"
                           zFract="0.24918806"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89502"
                           xFract="0.62977342"
                           y3="2.85044"
                           yFract="0.63553261"
                           z3="5.68931"
                           zFract="0.24936345"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14287"
                           xFract="0.28003925"
                           y3="1.20869"
                           yFract="0.26948889"
                           z3="7.7009"
                           zFract="0.35489236"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44666"
                           xFract="0.28110689"
                           y3="3.46862"
                           yFract="0.77336169"
                           z3="7.84825"
                           zFract="0.35430342"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74368"
                           xFract="0.78100556"
                           y3="1.22531"
                           yFract="0.27319447"
                           z3="7.68117"
                           zFract="0.34642967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01261"
                           xFract="0.77769493"
                           y3="3.46398"
                           yFract="0.77232716"
                           z3="8.0210"
                           zFract="0.35505218"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.59444"
                           xFract="0.43019595"
                           y3="4.1242"
                           yFract="0.91952947"
                           z3="9.96441"
                           zFract="0.44967267"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.93528"
                           xFract="0.93515447"
                           y3="1.91161"
                           yFract="0.42621156"
                           z3="8.67023"
                           zFract="0.38847887"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26385"
                           xFract="0.93415582"
                           y3="4.23328"
                           yFract="0.94384989"
                           z3="8.82885"
                           zFract="0.38824669"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.43131"
                           xFract="0.45117646"
                           y3="1.9106"
                           yFract="0.42598637"
                           z3="8.51035"
                           zFract="0.38816752"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04068"
                           xFract="0.13690976"
                           y3="0.57881"
                           yFract="0.12905117"
                           z3="5.36732"
                           zFract="0.24909737"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30918"
                           xFract="0.13195447"
                           y3="2.83154"
                           yFract="0.63131867"
                           z3="5.56067"
                           zFract="0.25079116"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59161"
                           xFract="0.63009755"
                           y3="0.57864"
                           yFract="0.12901327"
                           z3="5.52227"
                           zFract="0.24904274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89753"
                           xFract="0.63045304"
                           y3="2.84869"
                           yFract="0.63514243"
                           z3="5.68708"
                           zFract="0.24925398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14675"
                           xFract="0.28058279"
                           y3="1.21055"
                           yFract="0.26990359"
                           z3="7.69496"
                           zFract="0.35459799"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44707"
                           xFract="0.28105621"
                           y3="3.46979"
                           yFract="0.77362256"
                           z3="7.84869"
                           zFract="0.35432102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74688"
                           xFract="0.78129991"
                           y3="1.22823"
                           yFract="0.27384552"
                           z3="7.67839"
                           zFract="0.34628448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01361"
                           xFract="0.77755841"
                           y3="3.46695"
                           yFract="0.77298935"
                           z3="8.01407"
                           zFract="0.35471759"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.59613"
                           xFract="0.43027723"
                           y3="4.12641"
                           yFract="0.92002221"
                           z3="9.95633"
                           zFract="0.44928313"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.93615"
                           xFract="0.93505056"
                           y3="1.91406"
                           yFract="0.42675781"
                           z3="8.6715"
                           zFract="0.38853215"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.26759"
                           xFract="0.93478447"
                           y3="4.23413"
                           yFract="0.9440394"
                           z3="8.82589"
                           zFract="0.38809492"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.43658"
                           xFract="0.4518288"
                           y3="1.9139"
                           yFract="0.42672214"
                           z3="8.50429"
                           zFract="0.38786107"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04263"
                           xFract="0.13727121"
                           y3="0.57895"
                           yFract="0.12908239"
                           z3="5.36483"
                           zFract="0.24897411"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31002"
                           xFract="0.13213575"
                           y3="2.83137"
                           yFract="0.63128077"
                           z3="5.55611"
                           zFract="0.25057402"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59238"
                           xFract="0.63044633"
                           y3="0.57684"
                           yFract="0.12861194"
                           z3="5.51941"
                           zFract="0.24890868"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89984"
                           xFract="0.63107844"
                           y3="2.84708"
                           yFract="0.63478346"
                           z3="5.68503"
                           zFract="0.24915335"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15032"
                           xFract="0.28108195"
                           y3="1.21227"
                           yFract="0.27028708"
                           z3="7.68949"
                           zFract="0.35432691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44745"
                           xFract="0.28100862"
                           y3="3.47088"
                           yFract="0.77386558"
                           z3="7.8491"
                           zFract="0.35433744"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74983"
                           xFract="0.78157259"
                           y3="1.23091"
                           yFract="0.27444305"
                           z3="7.67583"
                           zFract="0.34615079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01454"
                           xFract="0.77743389"
                           y3="3.46969"
                           yFract="0.77360026"
                           z3="8.00769"
                           zFract="0.35440951"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.59769"
                           xFract="0.43035226"
                           y3="4.12845"
                           yFract="0.92047704"
                           z3="9.94888"
                           zFract="0.44892396"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.93696"
                           xFract="0.93495616"
                           y3="1.91632"
                           yFract="0.4272617"
                           z3="8.67267"
                           zFract="0.3885812"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27103"
                           xFract="0.93536178"
                           y3="4.23492"
                           yFract="0.94421554"
                           z3="8.82315"
                           zFract="0.38795448"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.44144"
                           xFract="0.45243075"
                           y3="1.91694"
                           yFract="0.42739994"
                           z3="8.4987"
                           zFract="0.38757841"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04338"
                           xFract="0.13749839"
                           y3="0.57821"
                           yFract="0.1289174"
                           z3="5.36392"
                           zFract="0.24893027"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31402"
                           xFract="0.1328813"
                           y3="2.83162"
                           yFract="0.63133651"
                           z3="5.55618"
                           zFract="0.25056536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59548"
                           xFract="0.63109008"
                           y3="0.57644"
                           yFract="0.12852276"
                           z3="5.51737"
                           zFract="0.24880422"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90096"
                           xFract="0.63150154"
                           y3="2.84522"
                           yFract="0.63436876"
                           z3="5.68303"
                           zFract="0.24905893"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15179"
                           xFract="0.28118622"
                           y3="1.21389"
                           yFract="0.27064828"
                           z3="7.68273"
                           zFract="0.35400123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44971"
                           xFract="0.280928"
                           y3="3.47554"
                           yFract="0.77490457"
                           z3="7.84727"
                           zFract="0.35423685"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7562"
                           xFract="0.78270858"
                           y3="1.23177"
                           yFract="0.27463479"
                           z3="7.67063"
                           zFract="0.3458858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01764"
                           xFract="0.77770225"
                           y3="3.47267"
                           yFract="0.77426468"
                           z3="8.00164"
                           zFract="0.35411033"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.60063"
                           xFract="0.43042642"
                           y3="4.1329"
                           yFract="0.92146921"
                           z3="9.94145"
                           zFract="0.44855772"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.94187"
                           xFract="0.93549336"
                           y3="1.92003"
                           yFract="0.42808888"
                           z3="8.66723"
                           zFract="0.38830435"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2739"
                           xFract="0.93564565"
                           y3="4.23736"
                           yFract="0.94475956"
                           z3="8.81828"
                           zFract="0.38771251"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.44504"
                           xFract="0.45275357"
                           y3="1.9203"
                           yFract="0.42814908"
                           z3="8.49533"
                           zFract="0.38740351"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04375"
                           xFract="0.13760879"
                           y3="0.57786"
                           yFract="0.12883936"
                           z3="5.36349"
                           zFract="0.24890951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31591"
                           xFract="0.13323447"
                           y3="2.83173"
                           yFract="0.63136103"
                           z3="5.55621"
                           zFract="0.25056114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59696"
                           xFract="0.6313973"
                           y3="0.57625"
                           yFract="0.1284804"
                           z3="5.51641"
                           zFract="0.248755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90148"
                           xFract="0.63169981"
                           y3="2.84434"
                           yFract="0.63417255"
                           z3="5.68208"
                           zFract="0.2490141"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15249"
                           xFract="0.28123603"
                           y3="1.21466"
                           yFract="0.27081996"
                           z3="7.67952"
                           zFract="0.35384657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45079"
                           xFract="0.28089134"
                           y3="3.47775"
                           yFract="0.77539731"
                           z3="7.84641"
                           zFract="0.3541895"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75923"
                           xFract="0.78324994"
                           y3="1.23217"
                           yFract="0.27472398"
                           z3="7.66816"
                           zFract="0.34575993"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01912"
                           xFract="0.77783067"
                           y3="3.47409"
                           yFract="0.77458128"
                           z3="7.99878"
                           zFract="0.35396884"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.60202"
                           xFract="0.43046191"
                           y3="4.1350"
                           yFract="0.92193743"
                           z3="9.93792"
                           zFract="0.44838377"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.9442"
                           xFract="0.93574835"
                           y3="1.92179"
                           yFract="0.42848129"
                           z3="8.66465"
                           zFract="0.38817304"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27527"
                           xFract="0.93578279"
                           y3="4.23851"
                           yFract="0.94501596"
                           z3="8.81597"
                           zFract="0.38759772"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.44674"
                           xFract="0.45290564"
                           y3="1.92189"
                           yFract="0.42850359"
                           z3="8.49373"
                           zFract="0.38732051"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04559"
                           xFract="0.13804115"
                           y3="0.57717"
                           yFract="0.12868552"
                           z3="5.36228"
                           zFract="0.24884831"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31843"
                           xFract="0.13377942"
                           y3="2.83121"
                           yFract="0.63124509"
                           z3="5.55739"
                           zFract="0.25061037"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59895"
                           xFract="0.63179091"
                           y3="0.57617"
                           yFract="0.12846256"
                           z3="5.51525"
                           zFract="0.2486947"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90258"
                           xFract="0.6318947"
                           y3="2.8445"
                           yFract="0.63420823"
                           z3="5.68072"
                           zFract="0.24894654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15658"
                           xFract="0.28169245"
                           y3="1.21767"
                           yFract="0.27149106"
                           z3="7.67581"
                           zFract="0.35365482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45447"
                           xFract="0.28152505"
                           y3="3.47845"
                           yFract="0.77555339"
                           z3="7.84394"
                           zFract="0.35406125"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76044"
                           xFract="0.78319511"
                           y3="1.23477"
                           yFract="0.27530367"
                           z3="7.66501"
                           zFract="0.34560357"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02196"
                           xFract="0.77815204"
                           y3="3.47614"
                           yFract="0.77503835"
                           z3="7.99505"
                           zFract="0.35378136"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.60568"
                           xFract="0.43075857"
                           y3="4.1387"
                           yFract="0.92276238"
                           z3="9.93485"
                           zFract="0.44822228"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.94885"
                           xFract="0.93627749"
                           y3="1.92512"
                           yFract="0.42922374"
                           z3="8.65836"
                           zFract="0.38785749"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27598"
                           xFract="0.9356224"
                           y3="4.24119"
                           yFract="0.9456135"
                           z3="8.8127"
                           zFract="0.38743701"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.44863"
                           xFract="0.45310888"
                           y3="1.92335"
                           yFract="0.42882911"
                           z3="8.49033"
                           zFract="0.38715231"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04734"
                           xFract="0.13845167"
                           y3="0.57652"
                           yFract="0.1285406"
                           z3="5.36113"
                           zFract="0.24879012"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32081"
                           xFract="0.13429396"
                           y3="2.83072"
                           yFract="0.63113584"
                           z3="5.5585"
                           zFract="0.25065666"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60083"
                           xFract="0.63216326"
                           y3="0.57609"
                           yFract="0.12844472"
                           z3="5.51416"
                           zFract="0.24863801"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90361"
                           xFract="0.63207606"
                           y3="2.84466"
                           yFract="0.6342439"
                           z3="5.67943"
                           zFract="0.24888248"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16044"
                           xFract="0.28212218"
                           y3="1.22052"
                           yFract="0.2721265"
                           z3="7.67231"
                           zFract="0.3534739"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45795"
                           xFract="0.28212342"
                           y3="3.47912"
                           yFract="0.77570277"
                           z3="7.8416"
                           zFract="0.35393976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7616"
                           xFract="0.78314616"
                           y3="1.23723"
                           yFract="0.27585215"
                           z3="7.66202"
                           zFract="0.34545514"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02465"
                           xFract="0.77845553"
                           y3="3.47809"
                           yFract="0.77547312"
                           z3="7.99152"
                           zFract="0.3536039"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.60914"
                           xFract="0.43103988"
                           y3="4.14219"
                           yFract="0.92354051"
                           z3="9.93195"
                           zFract="0.44806973"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.95324"
                           xFract="0.93677747"
                           y3="1.92826"
                           yFract="0.42992384"
                           z3="8.65242"
                           zFract="0.38755951"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27665"
                           xFract="0.93547094"
                           y3="4.24372"
                           yFract="0.94617758"
                           z3="8.80962"
                           zFract="0.38728563"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4504"
                           xFract="0.4532978"
                           y3="1.92473"
                           yFract="0.42913679"
                           z3="8.48711"
                           zFract="0.38699308"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05083"
                           xFract="0.13927077"
                           y3="0.57522"
                           yFract="0.12825075"
                           z3="5.35884"
                           zFract="0.24867425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32558"
                           xFract="0.13532609"
                           y3="2.82973"
                           yFract="0.63091511"
                           z3="5.56071"
                           zFract="0.25074875"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6046"
                           xFract="0.63290877"
                           y3="0.57594"
                           yFract="0.12841128"
                           z3="5.51197"
                           zFract="0.24852413"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90567"
                           xFract="0.63243989"
                           y3="2.84497"
                           yFract="0.63431302"
                           z3="5.67684"
                           zFract="0.2487539"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16817"
                           xFract="0.28298578"
                           y3="1.2262"
                           yFract="0.27339291"
                           z3="7.6653"
                           zFract="0.35311159"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4649"
                           xFract="0.28331935"
                           y3="3.48045"
                           yFract="0.7759993"
                           z3="7.83693"
                           zFract="0.35369729"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7639"
                           xFract="0.7830455"
                           y3="1.24214"
                           yFract="0.27694688"
                           z3="7.65605"
                           zFract="0.34515882"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03004"
                           xFract="0.77906665"
                           y3="3.48197"
                           yFract="0.7763382"
                           z3="7.98448"
                           zFract="0.35324994"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.61607"
                           xFract="0.43160444"
                           y3="4.14917"
                           yFract="0.92509676"
                           z3="9.92613"
                           zFract="0.44776367"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96202"
                           xFract="0.93777743"
                           y3="1.93454"
                           yFract="0.43132402"
                           z3="8.64054"
                           zFract="0.38696355"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2780"
                           xFract="0.93516996"
                           y3="4.24878"
                           yFract="0.94730576"
                           z3="8.80345"
                           zFract="0.38698237"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45396"
                           xFract="0.45368064"
                           y3="1.92748"
                           yFract="0.42974993"
                           z3="8.48067"
                           zFract="0.38667457"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.04906"
                           xFract="0.13885527"
                           y3="0.57588"
                           yFract="0.1283979"
                           z3="5.3600"
                           zFract="0.24873295"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32316"
                           xFract="0.1348027"
                           y3="2.83023"
                           yFract="0.63102659"
                           z3="5.55959"
                           zFract="0.25070209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60268"
                           xFract="0.6325298"
                           y3="0.57601"
                           yFract="0.12842689"
                           z3="5.51308"
                           zFract="0.24858189"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90462"
                           xFract="0.63225466"
                           y3="2.84481"
                           yFract="0.63427734"
                           z3="5.67816"
                           zFract="0.24881943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16424"
                           xFract="0.28254696"
                           y3="1.22331"
                           yFract="0.27274856"
                           z3="7.66886"
                           zFract="0.3532956"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46136"
                           xFract="0.28270938"
                           y3="3.47978"
                           yFract="0.77584992"
                           z3="7.8393"
                           zFract="0.35382037"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76273"
                           xFract="0.78309696"
                           y3="1.23964"
                           yFract="0.27638948"
                           z3="7.65909"
                           zFract="0.34530971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0273"
                           xFract="0.77875683"
                           y3="3.47999"
                           yFract="0.77589674"
                           z3="7.98806"
                           zFract="0.35342994"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.61255"
                           xFract="0.43131819"
                           y3="4.14562"
                           yFract="0.92430526"
                           z3="9.92909"
                           zFract="0.44791932"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.95755"
                           xFract="0.93726754"
                           y3="1.93135"
                           yFract="0.43061278"
                           z3="8.64659"
                           zFract="0.38726703"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27731"
                           xFract="0.935322"
                           y3="4.24621"
                           yFract="0.94673275"
                           z3="8.80659"
                           zFract="0.38713671"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45215"
                           xFract="0.4534862"
                           y3="1.92608"
                           yFract="0.42943779"
                           z3="8.48394"
                           zFract="0.38683631"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="1.05249"
                           xFract="0.13946175"
                           y3="0.57639"
                           yFract="0.12851161"
                           z3="5.35834"
                           zFract="0.24864393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3241"
                           xFract="0.13510105"
                           y3="2.82918"
                           yFract="0.63079249"
                           z3="5.55829"
                           zFract="0.25063984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60453"
                           xFract="0.63294521"
                           y3="0.57549"
                           yFract="0.12831095"
                           z3="5.5109"
                           zFract="0.24847463"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90848"
                           xFract="0.63277768"
                           y3="2.84682"
                           yFract="0.63472549"
                           z3="5.67546"
                           zFract="0.24867763"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16778"
                           xFract="0.2830803"
                           y3="1.22467"
                           yFract="0.27305178"
                           z3="7.66541"
                           zFract="0.35312045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46531"
                           xFract="0.28293993"
                           y3="3.48458"
                           yFract="0.77692013"
                           z3="7.8373"
                           zFract="0.35370666"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76589"
                           xFract="0.78347243"
                           y3="1.24176"
                           yFract="0.27686216"
                           z3="7.65713"
                           zFract="0.34520463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03055"
                           xFract="0.77892202"
                           y3="3.48416"
                           yFract="0.77682648"
                           z3="7.9846"
                           zFract="0.35325046"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6175"
                           xFract="0.43178316"
                           y3="4.15005"
                           yFract="0.92529297"
                           z3="9.92748"
                           zFract="0.44782172"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96229"
                           xFract="0.93785517"
                           y3="1.93431"
                           yFract="0.43127274"
                           z3="8.63835"
                           zFract="0.38685989"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28082"
                           xFract="0.93558077"
                           y3="4.24999"
                           yFract="0.94757554"
                           z3="8.80242"
                           zFract="0.38692365"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45517"
                           xFract="0.45387347"
                           y3="1.92785"
                           yFract="0.42983242"
                           z3="8.48224"
                           zFract="0.38674449"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <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="1.05354"
                           xFract="0.13964809"
                           y3="0.57654"
                           yFract="0.12854506"
                           z3="5.35783"
                           zFract="0.2486166"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32439"
                           xFract="0.13519376"
                           y3="2.82885"
                           yFract="0.63071891"
                           z3="5.55789"
                           zFract="0.25062069"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6051"
                           xFract="0.63307318"
                           y3="0.57533"
                           yFract="0.12827527"
                           z3="5.51023"
                           zFract="0.24844166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90966"
                           xFract="0.63293806"
                           y3="2.84743"
                           yFract="0.6348615"
                           z3="5.67463"
                           zFract="0.24863408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16886"
                           xFract="0.28324245"
                           y3="1.22509"
                           yFract="0.27314542"
                           z3="7.66435"
                           zFract="0.35306666"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46652"
                           xFract="0.28301059"
                           y3="3.48605"
                           yFract="0.77724788"
                           z3="7.83669"
                           zFract="0.35367195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76686"
                           xFract="0.78358776"
                           y3="1.24241"
                           yFract="0.27700708"
                           z3="7.65653"
                           zFract="0.34517246"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03155"
                           xFract="0.7789743"
                           y3="3.48543"
                           yFract="0.77710964"
                           z3="7.98354"
                           zFract="0.35319548"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.61901"
                           xFract="0.43192404"
                           y3="4.15141"
                           yFract="0.92559619"
                           z3="9.92699"
                           zFract="0.44779199"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96374"
                           xFract="0.93803443"
                           y3="1.93522"
                           yFract="0.43147563"
                           z3="8.63584"
                           zFract="0.38673584"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28189"
                           xFract="0.93565991"
                           y3="4.25114"
                           yFract="0.94783194"
                           z3="8.80115"
                           zFract="0.38685876"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45609"
                           xFract="0.45399136"
                           y3="1.92839"
                           yFract="0.42995282"
                           z3="8.48172"
                           zFract="0.38671641"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <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="1.05564"
                           xFract="0.14001965"
                           y3="0.57685"
                           yFract="0.12861417"
                           z3="5.35681"
                           zFract="0.24856193"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32496"
                           xFract="0.13537504"
                           y3="2.82821"
                           yFract="0.63057622"
                           z3="5.5571"
                           zFract="0.25058287"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60623"
                           xFract="0.63332718"
                           y3="0.57501"
                           yFract="0.12820393"
                           z3="5.5089"
                           zFract="0.24837623"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91201"
                           xFract="0.63325578"
                           y3="2.84866"
                           yFract="0.63513574"
                           z3="5.67298"
                           zFract="0.24854744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17102"
                           xFract="0.28356786"
                           y3="1.22592"
                           yFract="0.27333048"
                           z3="7.66224"
                           zFract="0.35295955"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46893"
                           xFract="0.2831511"
                           y3="3.48898"
                           yFract="0.77790115"
                           z3="7.83547"
                           zFract="0.35360258"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76879"
                           xFract="0.78381762"
                           y3="1.2437"
                           yFract="0.2772947"
                           z3="7.65534"
                           zFract="0.34510863"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03353"
                           xFract="0.779075"
                           y3="3.48797"
                           yFract="0.77767596"
                           z3="7.98143"
                           zFract="0.35308604"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.62203"
                           xFract="0.43220803"
                           y3="4.15411"
                           yFract="0.92619818"
                           z3="9.92601"
                           zFract="0.44773256"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96663"
                           xFract="0.93839213"
                           y3="1.93703"
                           yFract="0.43187919"
                           z3="8.63081"
                           zFract="0.38648732"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28402"
                           xFract="0.93581626"
                           y3="4.25344"
                           yFract="0.94834475"
                           z3="8.79861"
                           zFract="0.38672902"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45793"
                           xFract="0.45422603"
                           y3="1.92948"
                           yFract="0.43019585"
                           z3="8.48068"
                           zFract="0.38666025"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <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="1.05475"
                           xFract="0.13986202"
                           y3="0.57672"
                           yFract="0.12858519"
                           z3="5.35724"
                           zFract="0.24858499"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32472"
                           xFract="0.13529866"
                           y3="2.82848"
                           yFract="0.63063642"
                           z3="5.55743"
                           zFract="0.25059867"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60575"
                           xFract="0.63321995"
                           y3="0.57514"
                           yFract="0.12823291"
                           z3="5.50946"
                           zFract="0.2484038"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91101"
                           xFract="0.6331202"
                           y3="2.84814"
                           yFract="0.6350198"
                           z3="5.67368"
                           zFract="0.2485842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1701"
                           xFract="0.28342887"
                           y3="1.22557"
                           yFract="0.27325244"
                           z3="7.66314"
                           zFract="0.35300523"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46791"
                           xFract="0.28309163"
                           y3="3.48774"
                           yFract="0.77762468"
                           z3="7.83599"
                           zFract="0.35363211"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76797"
                           xFract="0.78372017"
                           y3="1.24315"
                           yFract="0.27717207"
                           z3="7.65584"
                           zFract="0.34513549"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03269"
                           xFract="0.77903255"
                           y3="3.48689"
                           yFract="0.77743516"
                           z3="7.98233"
                           zFract="0.3531327"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.62075"
                           xFract="0.43208718"
                           y3="4.15297"
                           yFract="0.92594401"
                           z3="9.92643"
                           zFract="0.44775796"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.9654"
                           xFract="0.93823985"
                           y3="1.93626"
                           yFract="0.43170751"
                           z3="8.63294"
                           zFract="0.38659258"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28312"
                           xFract="0.93574999"
                           y3="4.25247"
                           yFract="0.94812848"
                           z3="8.79969"
                           zFract="0.38678416"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45715"
                           xFract="0.45412632"
                           y3="1.92902"
                           yFract="0.43009329"
                           z3="8.48112"
                           zFract="0.38668401"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <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="1.05535"
                           xFract="0.13988473"
                           y3="0.57756"
                           yFract="0.12877247"
                           z3="5.35629"
                           zFract="0.24853707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32579"
                           xFract="0.13546665"
                           y3="2.82883"
                           yFract="0.63071445"
                           z3="5.55423"
                           zFract="0.25044412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60846"
                           xFract="0.63360171"
                           y3="0.57642"
                           yFract="0.1285183"
                           z3="5.50846"
                           zFract="0.24834669"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91309"
                           xFract="0.63344569"
                           y3="2.84883"
                           yFract="0.63517364"
                           z3="5.67287"
                           zFract="0.24853886"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17308"
                           xFract="0.28392725"
                           y3="1.22627"
                           yFract="0.27340852"
                           z3="7.66279"
                           zFract="0.35297896"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46963"
                           xFract="0.28328643"
                           y3="3.48898"
                           yFract="0.77790115"
                           z3="7.83656"
                           zFract="0.35365195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76981"
                           xFract="0.78370273"
                           y3="1.24651"
                           yFract="0.27792122"
                           z3="7.65408"
                           zFract="0.34504158"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03412"
                           xFract="0.7790469"
                           y3="3.48925"
                           yFract="0.77796135"
                           z3="7.98127"
                           zFract="0.35307465"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.62425"
                           xFract="0.43254282"
                           y3="4.15496"
                           yFract="0.9263877"
                           z3="9.92674"
                           zFract="0.44775915"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96684"
                           xFract="0.938335"
                           y3="1.93791"
                           yFract="0.4320754"
                           z3="8.63031"
                           zFract="0.38646167"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28787"
                           xFract="0.93648172"
                           y3="4.25415"
                           yFract="0.94850305"
                           z3="8.79893"
                           zFract="0.38673181"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45983"
                           xFract="0.45426683"
                           y3="1.93242"
                           yFract="0.43085135"
                           z3="8.48112"
                           zFract="0.3866706"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <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="1.05567"
                           xFract="0.13989662"
                           y3="0.57801"
                           yFract="0.12887281"
                           z3="5.35578"
                           zFract="0.24851134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32635"
                           xFract="0.13555381"
                           y3="2.82902"
                           yFract="0.63075681"
                           z3="5.55253"
                           zFract="0.25036203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6099"
                           xFract="0.63380458"
                           y3="0.5771"
                           yFract="0.12866991"
                           z3="5.50792"
                           zFract="0.24831594"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9142"
                           xFract="0.6336203"
                           y3="2.84919"
                           yFract="0.63525391"
                           z3="5.67243"
                           zFract="0.24851431"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17466"
                           xFract="0.28419161"
                           y3="1.22664"
                           yFract="0.27349101"
                           z3="7.66261"
                           zFract="0.35296529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47054"
                           xFract="0.28339017"
                           y3="3.48963"
                           yFract="0.77804607"
                           z3="7.83686"
                           zFract="0.35366239"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77079"
                           xFract="0.78369561"
                           y3="1.24828"
                           yFract="0.27831585"
                           z3="7.65315"
                           zFract="0.34499195"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03488"
                           xFract="0.779055"
                           y3="3.4905"
                           yFract="0.77824005"
                           z3="7.98072"
                           zFract="0.35304444"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6261"
                           xFract="0.43278275"
                           y3="4.15602"
                           yFract="0.92662404"
                           z3="9.9269"
                           zFract="0.44775959"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.9676"
                           xFract="0.93838419"
                           y3="1.93879"
                           yFract="0.4322716"
                           z3="8.62891"
                           zFract="0.386392"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29039"
                           xFract="0.93687006"
                           y3="4.25504"
                           yFract="0.94870148"
                           z3="8.79853"
                           zFract="0.38670419"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46125"
                           xFract="0.45434144"
                           y3="1.93422"
                           yFract="0.43125268"
                           z3="8.48112"
                           zFract="0.3866635"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <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="1.05631"
                           xFract="0.1399215"
                           y3="0.5789"
                           yFract="0.12907124"
                           z3="5.35477"
                           zFract="0.24846039"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32748"
                           xFract="0.13573118"
                           y3="2.82939"
                           yFract="0.63083931"
                           z3="5.54913"
                           zFract="0.25019784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61278"
                           xFract="0.63421032"
                           y3="0.57846"
                           yFract="0.12897314"
                           z3="5.50685"
                           zFract="0.24825491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91641"
                           xFract="0.63396649"
                           y3="2.84992"
                           yFract="0.63541667"
                           z3="5.67157"
                           zFract="0.24846616"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17782"
                           xFract="0.28472035"
                           y3="1.22738"
                           yFract="0.273656"
                           z3="7.66224"
                           zFract="0.35293749"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47237"
                           xFract="0.28359736"
                           y3="3.49095"
                           yFract="0.77834038"
                           z3="7.83746"
                           zFract="0.35368319"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77274"
                           xFract="0.78367722"
                           y3="1.25184"
                           yFract="0.27910959"
                           z3="7.65129"
                           zFract="0.34489268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0364"
                           xFract="0.7790701"
                           y3="3.49301"
                           yFract="0.77879968"
                           z3="7.9796"
                           zFract="0.35298306"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.62982"
                           xFract="0.43326648"
                           y3="4.15814"
                           yFract="0.92709671"
                           z3="9.92723"
                           zFract="0.44776087"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96912"
                           xFract="0.93848369"
                           y3="1.94054"
                           yFract="0.43266178"
                           z3="8.62611"
                           zFract="0.38625267"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29544"
                           xFract="0.93764868"
                           y3="4.25682"
                           yFract="0.94909835"
                           z3="8.79774"
                           zFract="0.3866494"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46409"
                           xFract="0.45448956"
                           y3="1.93783"
                           yFract="0.43205756"
                           z3="8.48112"
                           zFract="0.38664927"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <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="1.05591"
                           xFract="0.13990748"
                           y3="0.57833"
                           yFract="0.12894415"
                           z3="5.35541"
                           zFract="0.24849267"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32676"
                           xFract="0.13561864"
                           y3="2.82915"
                           yFract="0.6307858"
                           z3="5.5513"
                           zFract="0.25030263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61094"
                           xFract="0.63395011"
                           y3="0.5776"
                           yFract="0.12878139"
                           z3="5.50753"
                           zFract="0.24829372"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9150"
                           xFract="0.63374498"
                           y3="2.84946"
                           yFract="0.63531411"
                           z3="5.67212"
                           zFract="0.24849693"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1758"
                           xFract="0.28438202"
                           y3="1.22691"
                           yFract="0.27355121"
                           z3="7.66247"
                           zFract="0.35295495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4712"
                           xFract="0.28346446"
                           y3="3.49011"
                           yFract="0.77815309"
                           z3="7.83708"
                           zFract="0.35367005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7715"
                           xFract="0.78368961"
                           y3="1.24957"
                           yFract="0.27860347"
                           z3="7.65248"
                           zFract="0.34495616"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03543"
                           xFract="0.77906027"
                           y3="3.49141"
                           yFract="0.77844294"
                           z3="7.98031"
                           zFract="0.353022"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.62745"
                           xFract="0.43295823"
                           y3="4.15679"
                           yFract="0.92679572"
                           z3="9.92702"
                           zFract="0.44776007"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96815"
                           xFract="0.93842055"
                           y3="1.93942"
                           yFract="0.43241206"
                           z3="8.62789"
                           zFract="0.38634127"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29222"
                           xFract="0.93715166"
                           y3="4.25569"
                           yFract="0.94884641"
                           z3="8.79824"
                           zFract="0.38668415"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46228"
                           xFract="0.45439508"
                           y3="1.93553"
                           yFract="0.43154475"
                           z3="8.48112"
                           zFract="0.38665834"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <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="1.05733"
                           xFract="0.14013647"
                           y3="0.57874"
                           yFract="0.12903557"
                           z3="5.35586"
                           zFract="0.24850911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32919"
                           xFract="0.13591295"
                           y3="2.83073"
                           yFract="0.63113807"
                           z3="5.55002"
                           zFract="0.25023263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61316"
                           xFract="0.63414718"
                           y3="0.57969"
                           yFract="0.12924738"
                           z3="5.50759"
                           zFract="0.24828665"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91588"
                           xFract="0.63368077"
                           y3="2.85157"
                           yFract="0.63578455"
                           z3="5.67218"
                           zFract="0.2484937"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17751"
                           xFract="0.2843972"
                           y3="1.22975"
                           yFract="0.27418441"
                           z3="7.66362"
                           zFract="0.35299949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47301"
                           xFract="0.28360892"
                           y3="3.49196"
                           yFract="0.77856557"
                           z3="7.8364"
                           zFract="0.35362968"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77382"
                           xFract="0.78399486"
                           y3="1.25086"
                           yFract="0.27889109"
                           z3="7.65145"
                           zFract="0.34489874"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04011"
                           xFract="0.77967184"
                           y3="3.49405"
                           yFract="0.77903155"
                           z3="7.98104"
                           zFract="0.35303851"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6316"
                           xFract="0.43350843"
                           y3="4.15906"
                           yFract="0.92730183"
                           z3="9.92862"
                           zFract="0.44781974"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.97003"
                           xFract="0.93857744"
                           y3="1.94128"
                           yFract="0.43282677"
                           z3="8.62785"
                           zFract="0.38633085"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2960"
                           xFract="0.93761035"
                           y3="4.25814"
                           yFract="0.94939266"
                           z3="8.79785"
                           zFract="0.38665077"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46504"
                           xFract="0.45457105"
                           y3="1.93875"
                           yFract="0.43226268"
                           z3="8.48233"
                           zFract="0.38670204"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <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="1.05797"
                           xFract="0.14024021"
                           y3="0.57892"
                           yFract="0.1290757"
                           z3="5.35606"
                           zFract="0.24851639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33027"
                           xFract="0.136044"
                           y3="2.83143"
                           yFract="0.63129415"
                           z3="5.54944"
                           zFract="0.250201"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61415"
                           xFract="0.63423529"
                           y3="0.58062"
                           yFract="0.12945473"
                           z3="5.50762"
                           zFract="0.24828365"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91628"
                           xFract="0.6336537"
                           y3="2.85251"
                           yFract="0.63599413"
                           z3="5.67221"
                           zFract="0.24849239"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17827"
                           xFract="0.28440419"
                           y3="1.23101"
                           yFract="0.27446534"
                           z3="7.66413"
                           zFract="0.35301924"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47382"
                           xFract="0.28367334"
                           y3="3.49279"
                           yFract="0.77875062"
                           z3="7.8361"
                           zFract="0.35361181"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77486"
                           xFract="0.78413262"
                           y3="1.25143"
                           yFract="0.27901818"
                           z3="7.65099"
                           zFract="0.3448731"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04219"
                           xFract="0.77994291"
                           y3="3.49523"
                           yFract="0.77929465"
                           z3="7.98137"
                           zFract="0.3530461"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.63346"
                           xFract="0.43375474"
                           y3="4.16008"
                           yFract="0.92752925"
                           z3="9.92933"
                           zFract="0.44784615"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.97087"
                           xFract="0.93864765"
                           y3="1.94211"
                           yFract="0.43301183"
                           z3="8.62783"
                           zFract="0.3863261"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29769"
                           xFract="0.93781601"
                           y3="4.25923"
                           yFract="0.94963568"
                           z3="8.79767"
                           zFract="0.38663558"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46628"
                           xFract="0.45465085"
                           y3="1.94019"
                           yFract="0.43258374"
                           z3="8.48287"
                           zFract="0.38672152"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <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="1.05924"
                           xFract="0.14044464"
                           y3="0.57929"
                           yFract="0.12915819"
                           z3="5.35646"
                           zFract="0.24853097"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33245"
                           xFract="0.13630997"
                           y3="2.83283"
                           yFract="0.63160629"
                           z3="5.5483"
                           zFract="0.25013862"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61613"
                           xFract="0.63441039"
                           y3="0.58249"
                           yFract="0.12987166"
                           z3="5.50767"
                           zFract="0.24827718"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91707"
                           xFract="0.63359763"
                           y3="2.85439"
                           yFract="0.6364133"
                           z3="5.67227"
                           zFract="0.2484898"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17979"
                           xFract="0.28441595"
                           y3="1.23355"
                           yFract="0.27503166"
                           z3="7.66516"
                           zFract="0.35305918"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47543"
                           xFract="0.28380134"
                           y3="3.49444"
                           yFract="0.77911851"
                           z3="7.83549"
                           zFract="0.35357565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77694"
                           xFract="0.78440702"
                           y3="1.25258"
                           yFract="0.27927458"
                           z3="7.65007"
                           zFract="0.3448218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04637"
                           xFract="0.78049003"
                           y3="3.49758"
                           yFract="0.7798186"
                           z3="7.98202"
                           zFract="0.35306076"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.63717"
                           xFract="0.43424653"
                           y3="4.16211"
                           yFract="0.92798186"
                           z3="9.93075"
                           zFract="0.447899"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.97255"
                           xFract="0.93878697"
                           y3="1.94378"
                           yFract="0.43338417"
                           z3="8.62779"
                           zFract="0.38631657"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30106"
                           xFract="0.93822431"
                           y3="4.26142"
                           yFract="0.95012397"
                           z3="8.79732"
                           zFract="0.3866057"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.46875"
                           xFract="0.45480851"
                           y3="1.94307"
                           yFract="0.43322587"
                           z3="8.48395"
                           zFract="0.38676051"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <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="1.06016"
                           xFract="0.14056142"
                           y3="0.57984"
                           yFract="0.12928082"
                           z3="5.35671"
                           zFract="0.24853918"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33328"
                           xFract="0.13640491"
                           y3="2.83342"
                           yFract="0.63173784"
                           z3="5.54816"
                           zFract="0.25012864"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61674"
                           xFract="0.63443392"
                           y3="0.58334"
                           yFract="0.13006118"
                           z3="5.50781"
                           zFract="0.2482806"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91781"
                           xFract="0.63362741"
                           y3="2.85541"
                           yFract="0.63664071"
                           z3="5.67253"
                           zFract="0.24849822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18095"
                           xFract="0.28450028"
                           y3="1.23481"
                           yFract="0.27531259"
                           z3="7.66597"
                           zFract="0.35309192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47722"
                           xFract="0.28405189"
                           y3="3.4953"
                           yFract="0.77931025"
                           z3="7.83512"
                           zFract="0.3535516"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77797"
                           xFract="0.78447065"
                           y3="1.2538"
                           yFract="0.27954659"
                           z3="7.65015"
                           zFract="0.34482056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04789"
                           xFract="0.78067727"
                           y3="3.49854"
                           yFract="0.78003264"
                           z3="7.98249"
                           zFract="0.35307693"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.63906"
                           xFract="0.43449642"
                           y3="4.16315"
                           yFract="0.92821374"
                           z3="9.93103"
                           zFract="0.44790501"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.97334"
                           xFract="0.93882642"
                           y3="1.9448"
                           yFract="0.43361159"
                           z3="8.62811"
                           zFract="0.38632768"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30263"
                           xFract="0.93837901"
                           y3="4.26276"
                           yFract="0.95042273"
                           z3="8.79763"
                           zFract="0.38661355"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.47008"
                           xFract="0.45493236"
                           y3="1.94427"
                           yFract="0.43349342"
                           z3="8.48442"
                           zFract="0.38677682"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <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="1.06291"
                           xFract="0.14090871"
                           y3="0.5815"
                           yFract="0.12965093"
                           z3="5.35746"
                           zFract="0.24856384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33579"
                           xFract="0.13669469"
                           y3="2.83518"
                           yFract="0.63213024"
                           z3="5.54773"
                           zFract="0.25009818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6186"
                           xFract="0.63450919"
                           y3="0.5859"
                           yFract="0.13063196"
                           z3="5.50823"
                           zFract="0.24829076"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92001"
                           xFract="0.63371178"
                           y3="2.85848"
                           yFract="0.6373252"
                           z3="5.67331"
                           zFract="0.24852352"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18444"
                           xFract="0.28475296"
                           y3="1.23861"
                           yFract="0.27615984"
                           z3="7.66841"
                           zFract="0.35319055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48261"
                           xFract="0.2848085"
                           y3="3.49787"
                           yFract="0.77988326"
                           z3="7.83402"
                           zFract="0.35347989"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78104"
                           xFract="0.78465879"
                           y3="1.25745"
                           yFract="0.28036039"
                           z3="7.65038"
                           zFract="0.34481645"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05246"
                           xFract="0.78124204"
                           y3="3.50141"
                           yFract="0.78067253"
                           z3="7.9839"
                           zFract="0.35312543"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.64473"
                           xFract="0.43524386"
                           y3="4.16629"
                           yFract="0.92891383"
                           z3="9.93184"
                           zFract="0.4479216"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.97571"
                           xFract="0.93894365"
                           y3="1.94787"
                           yFract="0.43429607"
                           z3="8.62907"
                           zFract="0.38636098"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30733"
                           xFract="0.93884341"
                           y3="4.26676"
                           yFract="0.95131457"
                           z3="8.79856"
                           zFract="0.38663715"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.47409"
                           xFract="0.45530779"
                           y3="1.94787"
                           yFract="0.43429607"
                           z3="8.48581"
                           zFract="0.38682478"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <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="0.14160716"
                           y3="0.58482"
                           yFract="0.13039116"
                           z3="5.35896"
                           zFract="0.24861309"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34081"
                           xFract="0.13727315"
                           y3="2.83871"
                           yFract="0.63291729"
                           z3="5.54687"
                           zFract="0.25003725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6223"
                           xFract="0.63465809"
                           y3="0.5910"
                           yFract="0.13176905"
                           z3="5.50906"
                           zFract="0.2483107"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92443"
                           xFract="0.63388548"
                           y3="2.86461"
                           yFract="0.63869194"
                           z3="5.67488"
                           zFract="0.24857455"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19141"
                           xFract="0.28525528"
                           y3="1.24622"
                           yFract="0.27785656"
                           z3="7.6733"
                           zFract="0.35338829"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49337"
                           xFract="0.28631786"
                           y3="3.50301"
                           yFract="0.78102927"
                           z3="7.83182"
                           zFract="0.35333653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78719"
                           xFract="0.78503701"
                           y3="1.26475"
                           yFract="0.281988"
                           z3="7.65083"
                           zFract="0.34480773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06159"
                           xFract="0.78236853"
                           y3="3.50716"
                           yFract="0.78195455"
                           z3="7.98672"
                           zFract="0.35322244"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.65608"
                           xFract="0.43674179"
                           y3="4.17256"
                           yFract="0.93031179"
                           z3="9.93347"
                           zFract="0.44795523"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.98045"
                           xFract="0.93917921"
                           y3="1.9540"
                           yFract="0.43566281"
                           z3="8.6310"
                           zFract="0.38642806"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31675"
                           xFract="0.93977385"
                           y3="4.27478"
                           yFract="0.9531027"
                           z3="8.80042"
                           zFract="0.38668427"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48211"
                           xFract="0.45605975"
                           y3="1.95506"
                           yFract="0.43589915"
                           z3="8.48861"
                           zFract="0.38692165"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <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="1.0697"
                           xFract="0.14149951"
                           y3="0.5880"
                           yFract="0.13110017"
                           z3="5.3593"
                           zFract="0.24862014"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34091"
                           xFract="0.13717143"
                           y3="2.8398"
                           yFract="0.63316032"
                           z3="5.54868"
                           zFract="0.25012049"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62317"
                           xFract="0.63472634"
                           y3="0.5919"
                           yFract="0.13196971"
                           z3="5.50992"
                           zFract="0.24834723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92746"
                           xFract="0.63441463"
                           y3="2.86512"
                           yFract="0.63880565"
                           z3="5.67527"
                           zFract="0.24858334"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19441"
                           xFract="0.28569755"
                           y3="1.24746"
                           yFract="0.27813303"
                           z3="7.67471"
                           zFract="0.35344404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49638"
                           xFract="0.28648885"
                           y3="3.50671"
                           yFract="0.78185422"
                           z3="7.83213"
                           zFract="0.35333628"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79009"
                           xFract="0.78534"
                           y3="1.26707"
                           yFract="0.28250526"
                           z3="7.65235"
                           zFract="0.34486716"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06324"
                           xFract="0.78244318"
                           y3="3.50936"
                           yFract="0.78244506"
                           z3="7.98765"
                           zFract="0.35325786"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.65878"
                           xFract="0.4369839"
                           y3="4.17508"
                           yFract="0.93087364"
                           z3="9.93308"
                           zFract="0.44792484"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.98245"
                           xFract="0.93932153"
                           y3="1.9562"
                           yFract="0.43615332"
                           z3="8.63272"
                           zFract="0.38649971"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32044"
                           xFract="0.94023956"
                           y3="4.27701"
                           yFract="0.9535999"
                           z3="8.80113"
                           zFract="0.38670338"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48482"
                           xFract="0.45638265"
                           y3="1.95687"
                           yFract="0.43630271"
                           z3="8.48936"
                           zFract="0.38694617"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <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="1.07176"
                           xFract="0.14132691"
                           y3="0.59314"
                           yFract="0.13224618"
                           z3="5.35984"
                           zFract="0.24863107"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34108"
                           xFract="0.1370066"
                           y3="2.84158"
                           yFract="0.63355718"
                           z3="5.55162"
                           zFract="0.25025564"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62459"
                           xFract="0.63483982"
                           y3="0.59335"
                           yFract="0.132293"
                           z3="5.51131"
                           zFract="0.24840625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93236"
                           xFract="0.63526976"
                           y3="2.86595"
                           yFract="0.63899071"
                           z3="5.67589"
                           zFract="0.24859705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19927"
                           xFract="0.28641389"
                           y3="1.24947"
                           yFract="0.27858118"
                           z3="7.6770"
                           zFract="0.35353463"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50126"
                           xFract="0.28676593"
                           y3="3.51271"
                           yFract="0.78319198"
                           z3="7.83263"
                           zFract="0.35333576"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79478"
                           xFract="0.78582912"
                           y3="1.27083"
                           yFract="0.28334359"
                           z3="7.65481"
                           zFract="0.34496333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06592"
                           xFract="0.78256481"
                           y3="3.51293"
                           yFract="0.78324103"
                           z3="7.98917"
                           zFract="0.35331583"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66316"
                           xFract="0.43737643"
                           y3="4.17917"
                           yFract="0.93178555"
                           z3="9.93245"
                           zFract="0.44787567"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.98571"
                           xFract="0.93955641"
                           y3="1.95976"
                           yFract="0.43694706"
                           z3="8.6355"
                           zFract="0.38661543"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32644"
                           xFract="0.94099749"
                           y3="4.28063"
                           yFract="0.95440702"
                           z3="8.80229"
                           zFract="0.38673471"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48921"
                           xFract="0.45690373"
                           y3="1.95982"
                           yFract="0.43696044"
                           z3="8.49056"
                           zFract="0.38698515"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <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="1.0722"
                           xFract="0.14124538"
                           y3="0.59464"
                           yFract="0.13258062"
                           z3="5.35967"
                           zFract="0.24861928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34212"
                           xFract="0.13703108"
                           y3="2.84317"
                           yFract="0.63391169"
                           z3="5.55462"
                           zFract="0.25039144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62526"
                           xFract="0.63491382"
                           y3="0.59385"
                           yFract="0.13240448"
                           z3="5.5122"
                           zFract="0.24844545"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93302"
                           xFract="0.6354018"
                           y3="2.86591"
                           yFract="0.63898179"
                           z3="5.67553"
                           zFract="0.24857824"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20126"
                           xFract="0.28653096"
                           y3="1.25188"
                           yFract="0.27911851"
                           z3="7.67766"
                           zFract="0.35355598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50189"
                           xFract="0.28676667"
                           y3="3.5138"
                           yFract="0.783435"
                           z3="7.8334"
                           zFract="0.35336842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79671"
                           xFract="0.78604121"
                           y3="1.27228"
                           yFract="0.28366688"
                           z3="7.65653"
                           zFract="0.34503644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06796"
                           xFract="0.7828437"
                           y3="3.51397"
                           yFract="0.78347291"
                           z3="7.99025"
                           zFract="0.35335913"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66407"
                           xFract="0.43728915"
                           y3="4.18154"
                           yFract="0.93231396"
                           z3="9.93338"
                           zFract="0.44791294"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.98878"
                           xFract="0.93994446"
                           y3="1.96161"
                           yFract="0.43735954"
                           z3="8.63762"
                           zFract="0.38670344"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3282"
                           xFract="0.94126001"
                           y3="4.28133"
                           yFract="0.95456309"
                           z3="8.80276"
                           zFract="0.38675063"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.49121"
                           xFract="0.45704716"
                           y3="1.96201"
                           yFract="0.43744872"
                           z3="8.49029"
                           zFract="0.38696299"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <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="1.07261"
                           xFract="0.14117249"
                           y3="0.59601"
                           yFract="0.13288608"
                           z3="5.3595"
                           zFract="0.2486078"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34306"
                           xFract="0.13705399"
                           y3="2.8446"
                           yFract="0.63423052"
                           z3="5.55735"
                           zFract="0.25051505"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62586"
                           xFract="0.63497984"
                           y3="0.5943"
                           yFract="0.13250482"
                           z3="5.51301"
                           zFract="0.24848115"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93362"
                           xFract="0.63552113"
                           y3="2.86588"
                           yFract="0.6389751"
                           z3="5.6752"
                           zFract="0.248561"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20306"
                           xFract="0.28663683"
                           y3="1.25406"
                           yFract="0.27960456"
                           z3="7.67826"
                           zFract="0.35357544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50246"
                           xFract="0.28676802"
                           y3="3.51478"
                           yFract="0.7836535"
                           z3="7.8341"
                           zFract="0.35339815"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79846"
                           xFract="0.78623293"
                           y3="1.2736"
                           yFract="0.28396119"
                           z3="7.65809"
                           zFract="0.34510274"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06981"
                           xFract="0.78309696"
                           y3="3.51491"
                           yFract="0.78368249"
                           z3="7.99123"
                           zFract="0.35339842"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66489"
                           xFract="0.43720889"
                           y3="4.18369"
                           yFract="0.93279333"
                           z3="9.93422"
                           zFract="0.44794658"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99156"
                           xFract="0.94029644"
                           y3="1.96328"
                           yFract="0.43773188"
                           z3="8.63953"
                           zFract="0.38678269"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32981"
                           xFract="0.94150019"
                           y3="4.28197"
                           yFract="0.95470578"
                           z3="8.80319"
                           zFract="0.38676519"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.49302"
                           xFract="0.45717608"
                           y3="1.9640"
                           yFract="0.43789241"
                           z3="8.49005"
                           zFract="0.38694313"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <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="1.07276"
                           xFract="0.14114485"
                           y3="0.59652"
                           yFract="0.13299979"
                           z3="5.35944"
                           zFract="0.24860368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34341"
                           xFract="0.13706057"
                           y3="2.84515"
                           yFract="0.63435315"
                           z3="5.55838"
                           zFract="0.25056169"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62609"
                           xFract="0.63500432"
                           y3="0.59448"
                           yFract="0.13254495"
                           z3="5.51331"
                           zFract="0.24849433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93385"
                           xFract="0.6355667"
                           y3="2.86587"
                           yFract="0.63897287"
                           z3="5.67507"
                           zFract="0.24855422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20374"
                           xFract="0.28667612"
                           y3="1.25489"
                           yFract="0.27978962"
                           z3="7.67848"
                           zFract="0.35358246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50267"
                           xFract="0.28676753"
                           y3="3.51515"
                           yFract="0.783736"
                           z3="7.83437"
                           zFract="0.35340965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79912"
                           xFract="0.786305"
                           y3="1.2741"
                           yFract="0.28407267"
                           z3="7.65868"
                           zFract="0.34512782"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0705"
                           xFract="0.78319148"
                           y3="3.51526"
                           yFract="0.78376052"
                           z3="7.9916"
                           zFract="0.35341329"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6652"
                           xFract="0.43717775"
                           y3="4.18451"
                           yFract="0.93297615"
                           z3="9.93453"
                           zFract="0.44795894"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99261"
                           xFract="0.94042947"
                           y3="1.96391"
                           yFract="0.43787234"
                           z3="8.64025"
                           zFract="0.38681255"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.33041"
                           xFract="0.94158953"
                           y3="4.28221"
                           yFract="0.95475929"
                           z3="8.80335"
                           zFract="0.3867706"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4937"
                           xFract="0.45722424"
                           y3="1.96475"
                           yFract="0.43805963"
                           z3="8.48996"
                           zFract="0.38693567"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <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="1.0735"
                           xFract="0.14129235"
                           y3="0.59648"
                           yFract="0.13299087"
                           z3="5.35955"
                           zFract="0.2486068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34485"
                           xFract="0.13719902"
                           y3="2.84641"
                           yFract="0.63463408"
                           z3="5.55969"
                           zFract="0.25061719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62639"
                           xFract="0.63501011"
                           y3="0.59495"
                           yFract="0.13264974"
                           z3="5.51421"
                           zFract="0.24853512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93294"
                           xFract="0.63530414"
                           y3="2.86665"
                           yFract="0.63914678"
                           z3="5.67511"
                           zFract="0.24855743"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20434"
                           xFract="0.28671659"
                           y3="1.25557"
                           yFract="0.27994123"
                           z3="7.67852"
                           zFract="0.35358148"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50505"
                           xFract="0.28707105"
                           y3="3.51656"
                           yFract="0.78405037"
                           z3="7.83516"
                           zFract="0.35343768"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80171"
                           xFract="0.7866569"
                           y3="1.27544"
                           yFract="0.28437143"
                           z3="7.65974"
                           zFract="0.34516809"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07055"
                           xFract="0.78306343"
                           y3="3.5165"
                           yFract="0.78403699"
                           z3="7.99269"
                           zFract="0.35346247"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.6651"
                           xFract="0.43690187"
                           y3="4.18682"
                           yFract="0.93349119"
                           z3="9.93545"
                           zFract="0.44799874"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99547"
                           xFract="0.94082468"
                           y3="1.96533"
                           yFract="0.43818894"
                           z3="8.64263"
                           zFract="0.38691415"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3304"
                           xFract="0.94151096"
                           y3="4.2829"
                           yFract="0.95491313"
                           z3="8.8048"
                           zFract="0.38683784"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.49569"
                           xFract="0.45740128"
                           y3="1.96662"
                           yFract="0.43847656"
                           z3="8.49048"
                           zFract="0.38695133"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <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="1.07383"
                           xFract="0.14135726"
                           y3="0.59647"
                           yFract="0.13298864"
                           z3="5.3596"
                           zFract="0.24860822"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34549"
                           xFract="0.13726056"
                           y3="2.84697"
                           yFract="0.63475894"
                           z3="5.56027"
                           zFract="0.25064176"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62652"
                           xFract="0.63501192"
                           y3="0.59516"
                           yFract="0.13269656"
                           z3="5.51461"
                           zFract="0.24855325"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93254"
                           xFract="0.63518794"
                           y3="2.8670"
                           yFract="0.63922481"
                           z3="5.67512"
                           zFract="0.24855847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20461"
                           xFract="0.28673547"
                           y3="1.25587"
                           yFract="0.28000812"
                           z3="7.67854"
                           zFract="0.35358115"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5061"
                           xFract="0.28720519"
                           y3="3.51718"
                           yFract="0.78418861"
                           z3="7.83551"
                           zFract="0.35345012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80285"
                           xFract="0.78681176"
                           y3="1.27603"
                           yFract="0.28450298"
                           z3="7.6602"
                           zFract="0.3451855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07057"
                           xFract="0.78300622"
                           y3="3.51705"
                           yFract="0.78415962"
                           z3="7.99318"
                           zFract="0.3534846"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66505"
                           xFract="0.43677781"
                           y3="4.18785"
                           yFract="0.93372084"
                           z3="9.93585"
                           zFract="0.44801603"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99674"
                           xFract="0.94100024"
                           y3="1.96596"
                           yFract="0.43832941"
                           z3="8.64367"
                           zFract="0.38695846"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3304"
                           xFract="0.94147653"
                           y3="4.28321"
                           yFract="0.95498225"
                           z3="8.80544"
                           zFract="0.3868675"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.49657"
                           xFract="0.45747923"
                           y3="1.96745"
                           yFract="0.43866162"
                           z3="8.49071"
                           zFract="0.38695825"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <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="1.07444"
                           xFract="0.14145742"
                           y3="0.59663"
                           yFract="0.13302431"
                           z3="5.35993"
                           zFract="0.24862176"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34519"
                           xFract="0.13716591"
                           y3="2.8473"
                           yFract="0.63483251"
                           z3="5.55926"
                           zFract="0.25059445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62688"
                           xFract="0.63503488"
                           y3="0.59558"
                           yFract="0.1327902"
                           z3="5.5153"
                           zFract="0.24858405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93244"
                           xFract="0.63510197"
                           y3="2.8676"
                           yFract="0.63935859"
                           z3="5.67575"
                           zFract="0.24858746"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20638"
                           xFract="0.28700325"
                           y3="1.25654"
                           yFract="0.2801575"
                           z3="7.67863"
                           zFract="0.35357916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50687"
                           xFract="0.28720745"
                           y3="3.5185"
                           yFract="0.78448291"
                           z3="7.83662"
                           zFract="0.35349802"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80375"
                           xFract="0.78696022"
                           y3="1.27626"
                           yFract="0.28455426"
                           z3="7.66101"
                           zFract="0.34522071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07109"
                           xFract="0.78295126"
                           y3="3.51845"
                           yFract="0.78447176"
                           z3="7.99422"
                           zFract="0.3535298"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="4.66477"
                           xFract="0.43653376"
                           y3="4.18956"
                           yFract="0.9341021"
                           z3="9.93727"
                           zFract="0.44808093"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99821"
                           xFract="0.94116004"
                           y3="1.96708"
                           yFract="0.43857912"
                           z3="8.64548"
                           zFract="0.38703769"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.32997"
                           xFract="0.9413201"
                           y3="4.28387"
                           yFract="0.95512941"
                           z3="8.8064"
                           zFract="0.3869129"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.49775"
                           xFract="0.45764849"
                           y3="1.96798"
                           yFract="0.43877979"
                           z3="8.49099"
                           zFract="0.38696716"/>
                  </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 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 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3ClCu16">
                     <atomArray count="3 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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 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="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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="20">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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">-33.64660760</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-33.60660871</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-33.63327464</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5976</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6981122E-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="1.07444"
                        xFract="0.14145742"
                        y3="0.59663"
                        yFract="0.13302431"
                        z3="5.35993"
                        zFract="0.24862176"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.34519"
                        xFract="0.13716591"
                        y3="2.8473"
                        yFract="0.63483251"
                        z3="5.55926"
                        zFract="0.25059445"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.62688"
                        xFract="0.63503488"
                        y3="0.59558"
                        yFract="0.1327902"
                        z3="5.5153"
                        zFract="0.24858405"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93244"
                        xFract="0.63510197"
                        y3="2.8676"
                        yFract="0.63935859"
                        z3="5.67575"
                        zFract="0.24858746"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20638"
                        xFract="0.28700325"
                        y3="1.25654"
                        yFract="0.2801575"
                        z3="7.67863"
                        zFract="0.35357916"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50687"
                        xFract="0.28720745"
                        y3="3.5185"
                        yFract="0.78448291"
                        z3="7.83662"
                        zFract="0.35349802"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80375"
                        xFract="0.78696022"
                        y3="1.27626"
                        yFract="0.28455426"
                        z3="7.66101"
                        zFract="0.34522071"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.07109"
                        xFract="0.78295126"
                        y3="3.51845"
                        yFract="0.78447176"
                        z3="7.99422"
                        zFract="0.3535298"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="4.66477"
                        xFract="0.43653376"
                        y3="4.18956"
                        yFract="0.9341021"
                        z3="9.93727"
                        zFract="0.44808093"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.99821"
                        xFract="0.94116004"
                        y3="1.96708"
                        yFract="0.43857912"
                        z3="8.64548"
                        zFract="0.38703769"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.32997"
                        xFract="0.9413201"
                        y3="4.28387"
                        yFract="0.95512941"
                        z3="8.8064"
                        zFract="0.3869129"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.49775"
                        xFract="0.45764849"
                        y3="1.96798"
                        yFract="0.43877979"
                        z3="8.49099"
                        zFract="0.38696716"/>
               </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 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 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H3ClCu16">
                  <atomArray count="3 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
